csCF901/05260618222D 56 61 0 0 0 0 0 0 0 0999 V2000 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1243 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 22 1 0 0 0 0 18 30 1 6 0 0 0 31 18 1 0 0 0 0 31 14 1 0 0 0 0 16 32 1 1 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 33 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 2 0 0 0 0 39 38 1 0 0 0 0 40 39 2 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 2 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 46 45 1 0 0 0 0 46 37 1 0 0 0 0 46 41 2 0 0 0 0 29 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 29 1 0 0 0 0 8 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 8 1 0 0 0 0 6 9 1 1 0 0 0 M END > (3) CMLDBU00002937 > (3) 11110532 > (3) http://cmldprotocols.bu.edu/cmld/index.jsp > (3) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 63 0 0 0 0 0 0 0 0999 V2000 19.2823 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0699 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8574 12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8574 10.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0699 10.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6450 10.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4326 10.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4326 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6450 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6450 14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4326 15.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 22 1 0 0 0 0 18 32 1 6 0 0 0 18 33 1 0 0 0 0 33 14 1 0 0 0 0 16 34 1 1 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 37 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 31 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 31 1 0 0 0 0 8 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 8 1 0 0 0 0 39 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 39 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 54 1 0 0 0 0 6 9 1 1 0 0 0 M END > (4) CMLDBU00002938 > (4) 11110533 > (4) http://cmldprotocols.bu.edu/cmld/index.jsp > (4) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 63 69 0 0 0 0 0 0 0 0999 V2000 18.1056 14.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8932 14.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6808 14.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6808 12.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8932 12.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 12.0357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2559 12.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2559 14.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 10.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6808 9.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8932 10.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6808 8.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 7.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 6.4362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7395 5.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7886 4.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5868 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3551 4.3029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3946 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2024 2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9216 4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7091 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4820 4.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 4.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 4.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 4.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3156 5.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0011 3.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2282 4.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4331 3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2282 5.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4368 6.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6474 5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 14.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4683 16.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2559 16.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0435 16.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0435 14.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6480 4.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8604 3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0729 4.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0729 5.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8604 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2853 6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2853 7.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0729 8.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8604 7.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 6 9 1 1 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 29 1 0 0 0 0 32 22 1 0 0 0 0 18 32 1 6 0 0 0 18 33 1 0 0 0 0 33 14 1 0 0 0 0 16 34 1 1 0 0 0 35 34 1 0 0 0 0 36 35 2 0 0 0 0 37 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 30 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 30 1 0 0 0 0 31 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 31 1 0 0 0 0 8 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 8 1 0 0 0 0 39 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 39 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 59 1 0 0 0 0 M END > (5) CMLDBU00002939 > (5) 11110534 > (5) http://cmldprotocols.bu.edu/cmld/index.jsp > (5) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 63 0 0 0 0 0 0 0 0999 V2000 19.3406 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1282 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9158 12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9158 10.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1282 10.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 10.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4909 10.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4909 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4909 15.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 12.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 8 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 6 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 2 0 0 0 0 32 30 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 38 2 0 0 0 0 41 40 1 0 0 0 0 41 35 2 0 0 0 0 42 27 1 0 0 0 0 23 42 1 6 0 0 0 23 43 1 0 0 0 0 43 19 1 0 0 0 0 21 44 1 1 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 47 45 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 2 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 56 55 1 0 0 0 0 57 56 2 0 0 0 0 58 57 1 0 0 0 0 58 49 1 0 0 0 0 58 53 2 0 0 0 0 6 14 1 1 0 0 0 M END > (6) CMLDBU00002940 > (6) 11110535 > (6) http://cmldprotocols.bu.edu/cmld/index.jsp > (6) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 61 0 0 0 0 0 0 0 0999 V2000 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1243 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 8 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 6 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 2 0 0 0 0 32 30 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 27 1 0 0 0 0 23 35 1 6 0 0 0 23 36 1 0 0 0 0 36 19 1 0 0 0 0 21 37 1 1 0 0 0 38 37 1 0 0 0 0 39 38 2 0 0 0 0 40 38 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 2 0 0 0 0 44 43 1 0 0 0 0 45 44 2 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 2 0 0 0 0 51 50 1 0 0 0 0 51 42 1 0 0 0 0 51 46 2 0 0 0 0 34 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 34 1 0 0 0 0 6 14 1 1 0 0 0 M END > (7) CMLDBU00002941 > (7) 11110536 > (7) http://cmldprotocols.bu.edu/cmld/index.jsp > (7) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 54 58 0 0 0 0 0 0 0 0999 V2000 16.9158 12.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 13.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4909 12.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4909 10.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 10.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 10.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0660 10.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0660 12.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 13.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 14.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0660 15.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 14.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 13.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 30 1 0 0 0 0 33 22 1 0 0 0 0 18 33 1 6 0 0 0 18 34 1 0 0 0 0 34 14 1 0 0 0 0 16 35 1 1 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 36 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 8 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 8 1 0 0 0 0 40 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 40 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 50 1 0 0 0 0 6 9 1 1 0 0 0 M END > (8) CMLDBU00002942 > (8) 11110537 > (8) http://cmldprotocols.bu.edu/cmld/index.jsp > (8) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 61 0 0 0 0 0 0 0 0999 V2000 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3742 7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3742 6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 6 9 1 1 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 22 1 0 0 0 0 18 30 1 6 0 0 0 18 31 1 0 0 0 0 31 14 1 0 0 0 0 16 32 1 1 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 33 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 8 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 8 1 0 0 0 0 37 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 37 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 47 1 0 0 0 0 29 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 29 1 0 0 0 0 M END > (9) CMLDBU00002943 > (9) 11110538 > (9) http://cmldprotocols.bu.edu/cmld/index.jsp > (9) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 63 0 0 0 0 0 0 0 0999 V2000 19.2716 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8467 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8467 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4218 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4218 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6717 7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6717 6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8467 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8467 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6342 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4218 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4218 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9969 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9969 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7845 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5721 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4218 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0591 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2716 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4840 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2716 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4840 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6964 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6343 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6343 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4218 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6964 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9089 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1213 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1213 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9089 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3337 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3337 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1213 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9089 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 1.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 6 9 1 1 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 6 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 22 1 0 0 0 0 18 30 1 6 0 0 0 18 31 1 0 0 0 0 31 14 1 0 0 0 0 16 32 1 1 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 33 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 8 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 8 1 0 0 0 0 37 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 37 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 47 1 0 0 0 0 29 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 53 1 0 0 0 0 54 58 2 0 0 0 0 M END > (10) CMLDBU00002944 > (10) 11110539 > (10) http://cmldprotocols.bu.edu/cmld/index.jsp > (10) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 1 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 6 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 6 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 25 23 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 20 1 0 0 0 0 16 28 1 6 0 0 0 16 29 1 0 0 0 0 29 12 1 0 0 0 0 14 30 1 1 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 40 1 0 0 0 0 27 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 27 1 0 0 0 0 7 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 M END > (11) CMLDBU00002945 > (11) 11110540 > (11) http://cmldprotocols.bu.edu/cmld/index.jsp > (11) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 M END > (12) CMLDBU00002946 > (12) 11110541 > (12) http://cmldprotocols.bu.edu/cmld/index.jsp > (12) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.7114 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7114 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9238 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9238 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5611 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1363 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7736 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8617 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 2.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5611 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7736 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7736 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9860 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9238 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9238 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7114 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9860 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9860 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1984 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4109 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4109 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6233 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8358 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8358 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6233 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1605 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0482 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0482 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8358 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6233 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 13 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 16 48 2 0 0 0 0 39 49 2 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 47 1 0 0 0 0 M END > (13) CMLDBU00002947 > (13) 11110542 > (13) http://cmldprotocols.bu.edu/cmld/index.jsp > (13) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 53 55 1 0 0 0 0 M END > (14) CMLDBU00002948 > (14) 11110543 > (14) http://cmldprotocols.bu.edu/cmld/index.jsp > (14) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 53 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > (15) CMLDBU00002949 > (15) 11110544 > (15) http://cmldprotocols.bu.edu/cmld/index.jsp > (15) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 54 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > (16) CMLDBU00002950 > (16) 11110545 > (16) http://cmldprotocols.bu.edu/cmld/index.jsp > (16) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 21 1 0 0 0 0 M END > (17) CMLDBU00002951 > (17) 11110546 > (17) http://cmldprotocols.bu.edu/cmld/index.jsp > (17) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 11.9152 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9152 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1277 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7650 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3401 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6147 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6147 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8272 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0396 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0396 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8272 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0396 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8272 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7650 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1899 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 4.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 17 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 37 23 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 2 0 0 0 0 39 44 1 0 0 0 0 24 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 50 1 0 0 0 0 51 55 2 0 0 0 0 M END > (18) CMLDBU00002952 > (18) 11110547 > (18) http://cmldprotocols.bu.edu/cmld/index.jsp > (18) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 53 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 1 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 8 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 28 1 0 0 0 0 10 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 2 0 0 0 0 37 42 1 6 0 0 0 35 43 2 0 0 0 0 20 44 2 0 0 0 0 17 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 17 1 0 0 0 0 M END > (19) CMLDBU00002953 > (19) 11110548 > (19) http://cmldprotocols.bu.edu/cmld/index.jsp > (19) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 55 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 19 24 1 6 0 0 0 17 25 2 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 34 1 0 0 0 0 26 39 2 0 0 0 0 15 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 M END > (20) CMLDBU00002954 > (20) 11110549 > (20) http://cmldprotocols.bu.edu/cmld/index.jsp > (20) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 61 0 0 0 0 0 0 0 0999 V2000 10.9119 4.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 4.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 5.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.2999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 5.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 7.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.4999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 12.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 13.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 2 0 0 0 0 31 36 1 6 0 0 0 15 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 29 44 2 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 45 1 0 0 0 0 46 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 46 1 0 0 0 0 M END > (21) CMLDBU00002955 > (21) 11110550 > (21) http://cmldprotocols.bu.edu/cmld/index.jsp > (21) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 55 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20.6028 1.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2132 8.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 24 29 1 6 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 38 1 0 0 0 0 19 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 43 1 0 0 0 0 46 49 1 0 0 0 0 30 50 2 0 0 0 0 22 51 2 0 0 0 0 M END > (22) CMLDBU00002956 > (22) 11110551 > (22) http://cmldprotocols.bu.edu/cmld/index.jsp > (22) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 46 49 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7840 8.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 24 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 39 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 16 46 2 0 0 0 0 M END > (23) CMLDBU00002957 > (23) 11110552 > (23) http://cmldprotocols.bu.edu/cmld/index.jsp > (23) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 47 50 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 10.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 30 1 0 0 0 0 19 35 2 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 16 41 2 0 0 0 0 37 42 2 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 22 46 2 0 0 0 0 18 47 1 6 0 0 0 M END > (24) CMLDBU00002958 > (24) 11110553 > (24) http://cmldprotocols.bu.edu/cmld/index.jsp > (24) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 53 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 29 1 0 0 0 0 21 34 2 0 0 0 0 1 35 1 6 0 0 0 14 36 2 0 0 0 0 17 37 2 0 0 0 0 16 38 1 6 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 40 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 43 1 0 0 0 0 M END > (25) CMLDBU00002959 > (25) 11110554 > (25) http://cmldprotocols.bu.edu/cmld/index.jsp > (25) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 55 0 0 0 0 0 0 0 0999 V2000 11.9025 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9025 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1150 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1150 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5399 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7523 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7523 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5399 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3274 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5399 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9647 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6901 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7523 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7523 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5399 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5399 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3274 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1150 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1772 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1772 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3896 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6020 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6020 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8145 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0269 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0269 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8145 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2393 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2393 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0269 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8145 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9647 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7523 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9025 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2652 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 2.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 1.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 2.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 3.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3884 1.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 29 1 0 0 0 0 19 34 2 0 0 0 0 16 35 2 0 0 0 0 18 36 1 6 0 0 0 14 37 1 0 0 0 0 20 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 39 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 45 1 0 0 0 0 46 50 2 0 0 0 0 21 51 2 0 0 0 0 M END > (26) CMLDBU00002960 > (26) 11110555 > (26) http://cmldprotocols.bu.edu/cmld/index.jsp > (26) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 60 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3911 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6065 1.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8142 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8142 3.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5996 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8781 5.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8439 4.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2689 5.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 12.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 13.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9116 13.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9116 12.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 24 23 1 0 0 0 0 13 25 2 0 0 0 0 10 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 32 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 1 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 47 1 0 0 0 0 28 54 2 0 0 0 0 32 55 2 0 0 0 0 M END > (27) CMLDBU00002961 > (27) 11110556 > (27) http://cmldprotocols.bu.edu/cmld/index.jsp > (27) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 60 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4055 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6163 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8334 2.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8334 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6249 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9283 5.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8833 4.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3207 5.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1671 1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 21 1 0 0 0 0 19 30 2 0 0 0 0 16 31 2 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 45 49 2 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 48 1 0 0 0 0 32 55 2 0 0 0 0 M END > (28) CMLDBU00002962 > (28) 11110557 > (28) http://cmldprotocols.bu.edu/cmld/index.jsp > (28) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 62 68 0 0 0 0 0 0 0 0999 V2000 10.9119 4.1997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.1997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 4.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.1997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 5.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 5.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.8997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7617 12.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 13.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 13.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 14.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 13.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 14.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 16.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 16.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 16.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6208 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8306 3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0494 4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0494 5.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8430 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1547 7.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1090 6.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5491 7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 24 1 0 0 0 0 22 33 2 0 0 0 0 19 34 2 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 35 47 2 0 0 0 0 17 48 1 0 0 0 0 48 49 1 0 0 0 0 16 50 2 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 51 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 51 1 0 0 0 0 52 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 52 1 0 0 0 0 M END > (29) CMLDBU00002963 > (29) 11110558 > (29) http://cmldprotocols.bu.edu/cmld/index.jsp > (29) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 62 0 0 0 0 0 0 0 0999 V2000 12.1496 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1496 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3620 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5745 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5745 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3620 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9993 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9993 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5745 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9372 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7247 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5123 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9993 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9993 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9993 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5745 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5745 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9993 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4242 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5745 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3620 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3620 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4242 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4242 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6366 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8491 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8585 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0683 1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2871 2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2871 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0807 4.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3923 5.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3467 4.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7868 5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6366 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5123 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 24 1 0 0 0 0 22 33 2 0 0 0 0 19 34 2 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 35 47 2 0 0 0 0 17 48 1 0 0 0 0 48 49 1 0 0 0 0 16 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 51 1 0 0 0 0 54 57 1 0 0 0 0 M END > (30) CMLDBU00002964 > (30) 11110559 > (30) http://cmldprotocols.bu.edu/cmld/index.jsp > (30) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 56 0 0 0 0 0 0 0 0999 V2000 7.2746 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4776 5.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4394 4.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8699 5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5542 11.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 24 1 0 0 0 0 22 32 2 0 0 0 0 19 33 2 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 34 46 2 0 0 0 0 17 47 1 0 0 0 0 47 48 1 0 0 0 0 16 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > (31) CMLDBU00002965 > (31) 11110560 > (31) http://cmldprotocols.bu.edu/cmld/index.jsp > (31) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.6883 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6883 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9007 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9007 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5380 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1132 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5380 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9629 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1132 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9007 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9007 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9629 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9629 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1753 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3878 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3878 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6133 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8414 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8414 3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6190 4.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9083 5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8748 4.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3028 5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1999 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 19 30 2 0 0 0 0 16 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 14 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 46 1 0 0 0 0 39 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 42 49 2 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 32 53 2 0 0 0 0 M END > (32) CMLDBU00002966 > (32) 11110561 > (32) http://cmldprotocols.bu.edu/cmld/index.jsp > (32) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 60 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6245 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8526 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8526 3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6302 4.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9195 5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8860 4.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3140 5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2111 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 19 30 2 0 0 0 0 16 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 14 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 46 1 0 0 0 0 39 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 42 49 2 0 0 0 0 32 50 2 0 0 0 0 45 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 45 1 0 0 0 0 M END > (33) CMLDBU00002967 > (33) 11110562 > (33) http://cmldprotocols.bu.edu/cmld/index.jsp > (33) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 62 0 0 0 0 0 0 0 0999 V2000 11.7550 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7550 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9674 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6047 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6047 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1799 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5425 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6047 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6047 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6047 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6047 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0296 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9674 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0296 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0296 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2420 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4545 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4545 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6800 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9081 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9081 3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6857 4.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9750 5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9415 4.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3695 5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2666 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 2.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 2.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 2.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 3.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 19 30 2 0 0 0 0 16 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 14 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 46 1 0 0 0 0 39 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 42 49 2 0 0 0 0 32 50 2 0 0 0 0 45 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 52 1 0 0 0 0 53 57 2 0 0 0 0 M END > (34) CMLDBU00002968 > (34) 11110563 > (34) http://cmldprotocols.bu.edu/cmld/index.jsp > (34) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3944 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6245 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8526 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8526 3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6302 4.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9195 5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8860 4.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3140 5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 2 0 0 0 0 16 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 34 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 37 44 2 0 0 0 0 27 45 2 0 0 0 0 24 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 40 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 40 1 0 0 0 0 M END > (35) CMLDBU00002969 > (35) 11110564 > (35) http://cmldprotocols.bu.edu/cmld/index.jsp > (35) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8170 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0494 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2774 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2774 3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0551 4.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3444 5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3109 4.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7388 5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 2 0 0 0 0 16 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 34 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 37 44 2 0 0 0 0 27 45 2 0 0 0 0 24 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 M END > (36) CMLDBU00002970 > (36) 11110565 > (36) http://cmldprotocols.bu.edu/cmld/index.jsp > (36) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 60 65 0 0 0 0 0 0 0 0999 V2000 10.8507 4.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8507 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0631 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 4.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0631 4.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4880 3.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 4.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7004 5.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4880 6.2962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2755 5.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4880 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9129 3.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6382 4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 8.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 9.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4880 10.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4880 11.8962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7004 12.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7004 13.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9129 14.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1253 13.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 12.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 13.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9129 11.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9129 10.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1253 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1253 5.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3377 6.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5502 5.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5456 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7757 3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0037 4.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0037 5.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7814 6.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 4.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 4.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0707 7.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0372 6.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4651 7.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 6.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3377 3.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0631 14.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0631 16.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8507 13.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 4.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 6.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 7.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 2 0 0 0 0 16 26 2 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 34 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 37 44 2 0 0 0 0 27 45 2 0 0 0 0 24 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 40 49 1 0 0 0 0 40 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 49 1 0 0 0 0 50 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 50 1 0 0 0 0 M END > (37) CMLDBU00002971 > (37) 11110566 > (37) http://cmldprotocols.bu.edu/cmld/index.jsp > (37) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 12.1468 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1468 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5717 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5717 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3592 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9966 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9966 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5717 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2090 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9965 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9965 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7841 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9965 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5717 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9965 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2090 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4214 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5717 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1468 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2090 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2090 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4214 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4214 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6339 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8463 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6339 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8552 2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0652 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2838 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2838 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0770 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3872 5.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3415 4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7812 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7219 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 19 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 52 55 1 0 0 0 0 M END > (38) CMLDBU00002972 > (38) 11110567 > (38) http://cmldprotocols.bu.edu/cmld/index.jsp > (38) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 53 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4094 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6179 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8365 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8365 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6297 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9399 5.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8942 4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3339 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 19 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > (39) CMLDBU00002973 > (39) 11110568 > (39) http://cmldprotocols.bu.edu/cmld/index.jsp > (39) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 54 0 0 0 0 0 0 0 0999 V2000 9.6788 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6788 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8913 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5286 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1037 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7410 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4664 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5286 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7410 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6788 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7410 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7410 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1659 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3783 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1659 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3888 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5972 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8158 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8158 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6090 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9192 5.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8735 4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3132 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 2.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 4.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 19 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > (40) CMLDBU00002974 > (40) 11110569 > (40) http://cmldprotocols.bu.edu/cmld/index.jsp > (40) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4094 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6179 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8365 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8365 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6297 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9399 5.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8942 4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3339 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 19 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 48 1 0 0 0 0 M END > (41) CMLDBU00002975 > (41) 11110570 > (41) http://cmldprotocols.bu.edu/cmld/index.jsp > (41) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 59 0 0 0 0 0 0 0 0999 V2000 11.9152 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9152 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1277 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7650 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3401 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7650 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6147 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6259 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0522 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0522 3.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8454 4.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1556 5.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1099 4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5496 5.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 4.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 19 29 2 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 50 1 0 0 0 0 51 55 2 0 0 0 0 M END > (42) CMLDBU00002976 > (42) 11110571 > (42) http://cmldprotocols.bu.edu/cmld/index.jsp > (42) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 48 52 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6118 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8265 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8265 3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6166 4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9138 5.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8761 4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3089 5.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7961 8.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 15 32 2 0 0 0 0 20 33 2 0 0 0 0 22 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 18 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 18 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 46 47 1 0 0 0 0 24 48 2 0 0 0 0 M END > (43) CMLDBU00002977 > (43) 11110572 > (43) http://cmldprotocols.bu.edu/cmld/index.jsp > (43) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 54 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8232 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0367 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2514 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2514 3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0415 4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3386 5.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3010 4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7338 5.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2265 8.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 15 32 2 0 0 0 0 20 33 2 0 0 0 0 22 34 1 0 0 0 0 18 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 18 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 24 50 2 0 0 0 0 M END > (44) CMLDBU00002978 > (44) 11110573 > (44) http://cmldprotocols.bu.edu/cmld/index.jsp > (44) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 60 0 0 0 0 0 0 0 0999 V2000 10.9119 4.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.1998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 4.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 5.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.2998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 5.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.8998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 13.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6105 4.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8242 3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0390 4.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0390 5.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8291 6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1262 7.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0886 6.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5214 7.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0116 10.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 15 32 2 0 0 0 0 20 33 2 0 0 0 0 22 34 1 0 0 0 0 18 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 18 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 43 1 0 0 0 0 44 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 44 1 0 0 0 0 24 55 2 0 0 0 0 M END > (45) CMLDBU00002979 > (45) 11110574 > (45) http://cmldprotocols.bu.edu/cmld/index.jsp > (45) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 54 0 0 0 0 0 0 0 0999 V2000 12.1130 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1130 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3254 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5378 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5378 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3254 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7503 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9627 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7503 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5378 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1751 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7503 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3876 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3876 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6881 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7503 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7503 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5378 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3254 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5378 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1130 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6000 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8384 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8115 2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0253 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2400 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2400 3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0301 4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3273 5.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2896 4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7224 5.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1899 8.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 15 32 2 0 0 0 0 20 33 2 0 0 0 0 22 34 1 0 0 0 0 18 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 18 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 43 1 0 0 0 0 46 49 1 0 0 0 0 24 50 2 0 0 0 0 M END > (46) CMLDBU00002980 > (46) 11110575 > (46) http://cmldprotocols.bu.edu/cmld/index.jsp > (46) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 45 48 0 0 0 0 0 0 0 0999 V2000 9.6899 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6899 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9023 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9023 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3272 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5396 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3272 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1147 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3272 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7521 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3272 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3272 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5396 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9023 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6899 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9645 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9645 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1769 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3894 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3952 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6075 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8234 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8234 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6138 4.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9172 5.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8687 4.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3094 5.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1699 1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7471 8.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 27 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 29 41 2 0 0 0 0 32 42 1 0 0 0 0 42 43 1 0 0 0 0 24 44 2 0 0 0 0 16 45 2 0 0 0 0 M END > (47) CMLDBU00002981 > (47) 11110576 > (47) http://cmldprotocols.bu.edu/cmld/index.jsp > (47) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 46 49 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4077 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6171 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8330 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8330 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6235 4.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9268 5.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8783 4.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3190 5.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8213 8.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 27 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 29 41 2 0 0 0 0 24 42 2 0 0 0 0 32 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 16 46 2 0 0 0 0 M END > (48) CMLDBU00002982 > (48) 11110577 > (48) http://cmldprotocols.bu.edu/cmld/index.jsp > (48) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 48 52 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4077 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6171 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8330 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8330 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6235 4.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9268 5.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8783 4.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3190 5.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8079 8.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 27 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 29 41 2 0 0 0 0 24 42 2 0 0 0 0 32 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 32 1 0 0 0 0 16 48 2 0 0 0 0 M END > (49) CMLDBU00002983 > (49) 11110578 > (49) http://cmldprotocols.bu.edu/cmld/index.jsp > (49) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 54 0 0 0 0 0 0 0 0999 V2000 11.9152 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9152 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1277 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7650 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3401 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9774 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7650 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5525 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7650 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3401 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1898 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6147 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6249 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8329 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0487 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0487 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8392 4.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1425 5.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0941 4.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5348 5.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4023 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 4.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9645 8.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 27 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 29 41 2 0 0 0 0 24 42 2 0 0 0 0 32 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 44 1 0 0 0 0 45 49 2 0 0 0 0 16 50 2 0 0 0 0 M END > (50) CMLDBU00002984 > (50) 11110579 > (50) http://cmldprotocols.bu.edu/cmld/index.jsp > (50) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 54 58 0 0 0 0 0 0 0 0999 V2000 10.9156 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7026 2.1032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6995 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9107 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1268 2.0978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3380 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5511 2.0925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5542 3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3442 4.1957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1293 3.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7635 1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9750 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9750 3.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1905 4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1905 5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4065 6.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6201 5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8338 6.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8369 7.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6251 8.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4114 7.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0493 8.3795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.1898 1.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3442 5.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5576 6.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5576 7.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 8.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3482 9.7957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5642 10.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5642 11.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7803 12.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7803 13.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 10.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 11.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3579 12.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3604 13.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1492 14.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9355 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9331 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7803 9.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 2.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 2.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 4.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7731 8.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 1 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 30 41 2 0 0 0 0 2 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 47 1 0 0 0 0 27 54 2 0 0 0 0 29 28 1 1 0 0 0 M END > (51) CMLDBU00002985 > (51) 11110580 > (51) http://cmldprotocols.bu.edu/cmld/index.jsp > (51) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 61 0 0 0 0 0 0 0 0999 V2000 13.3369 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1245 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3369 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7618 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9742 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5493 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1866 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3991 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3991 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6115 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6115 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8239 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0365 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2489 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2489 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0365 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8239 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4613 8.4001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.6115 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 8.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1866 8.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 9.8001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9742 10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 11.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1866 12.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1866 14.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 14.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 14.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 12.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3369 9.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 11.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 11.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7535 11.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 1 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 31 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 27 43 2 0 0 0 0 28 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 44 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 44 57 1 1 0 0 0 M END > (52) CMLDBU00002986 > (52) 11110581 > (52) http://cmldprotocols.bu.edu/cmld/index.jsp > (52) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 62 67 0 0 0 0 0 0 0 0999 V2000 12.1347 4.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9137 4.2028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9219 2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1343 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3468 2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 4.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5593 3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7804 4.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7721 5.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5430 6.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3472 5.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9928 3.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2077 4.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2077 5.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4195 6.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4195 7.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6318 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8438 7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0564 8.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0566 9.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8443 10.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6317 9.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2691 10.5337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.4189 3.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5430 7.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7530 8.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7530 9.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 10.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 11.9170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7522 12.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7522 14.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9646 14.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1771 14.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3274 12.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3274 14.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5396 14.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5397 16.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3273 16.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1148 16.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 14.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9646 11.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7012 4.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 4.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 4.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 4.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 6.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9648 10.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2176 11.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 1 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 30 41 2 0 0 0 0 2 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 49 1 0 0 0 0 50 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 50 1 0 0 0 0 27 61 2 0 0 0 0 29 62 1 6 0 0 0 M END > (53) CMLDBU00002987 > (53) 11110582 > (53) http://cmldprotocols.bu.edu/cmld/index.jsp > (53) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 61 0 0 0 0 0 0 0 0999 V2000 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3946 9.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 2 0 0 0 0 5 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 52 55 1 0 0 0 0 27 56 2 0 0 0 0 29 57 1 6 0 0 0 M END > (54) CMLDBU00002988 > (54) 11110583 > (54) http://cmldprotocols.bu.edu/cmld/index.jsp > (54) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 55 0 0 0 0 0 0 0 0999 V2000 11.0760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2441 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1600 2.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9076 2.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 2.0233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8237 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4123 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5804 2.3149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4963 3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2439 4.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0758 3.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8328 1.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0452 2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0452 3.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2576 4.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2576 5.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4701 6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6825 5.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8950 6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8950 7.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6825 8.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4701 7.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1075 8.6892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2576 1.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1598 5.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3722 6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3722 7.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1598 8.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1598 9.9358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3722 10.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9473 10.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3722 12.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9473 12.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1598 12.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1598 14.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9473 14.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7349 14.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7349 12.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5846 12.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7971 12.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5846 8.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5846 9.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8936 9.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 36 35 1 0 0 0 0 27 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 41 48 1 0 0 0 0 48 49 1 0 0 0 0 27 50 2 0 0 0 0 39 51 2 0 0 0 0 38 52 1 6 0 0 0 M END > (55) CMLDBU00002989 > (55) 11110584 > (55) http://cmldprotocols.bu.edu/cmld/index.jsp > (55) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 55 0 0 0 0 0 0 0 0999 V2000 11.0541 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1559 2.1601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9088 2.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7343 2.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8070 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4030 1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5775 2.2860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5048 3.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2577 4.3202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0832 3.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8246 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 2.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 3.7499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2495 4.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2495 5.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4619 6.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6744 5.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8869 6.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8869 7.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6744 8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4619 7.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0993 8.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2495 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1850 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3974 6.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3974 7.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 1.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.9703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1850 8.5184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1850 9.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9726 10.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3974 10.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3974 12.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6099 12.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6099 14.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9726 12.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1850 12.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1850 14.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9726 14.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7601 14.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7601 12.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6099 8.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6099 9.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 27 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 27 51 2 0 0 0 0 41 52 2 0 0 0 0 M END > (56) CMLDBU00002990 > (56) 11110585 > (56) http://cmldprotocols.bu.edu/cmld/index.jsp > (56) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 54 58 0 0 0 0 0 0 0 0999 V2000 10.9722 0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1691 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1387 2.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9114 2.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 2.1133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7448 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3661 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5705 2.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5326 3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2900 4.3050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1083 3.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7829 1.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0067 2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0067 3.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2162 4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2162 5.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4279 6.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6401 5.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8525 6.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8525 7.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6401 8.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 7.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0650 8.5584 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2133 1.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2900 5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4911 6.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4911 7.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 2.1017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 2.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2758 8.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2758 9.9047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0626 10.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4875 10.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4875 12.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6997 12.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9121 12.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0626 12.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 12.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 14.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0624 14.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 14.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 12.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6996 9.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7006 8.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 33 1 0 0 0 0 27 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 42 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 43 53 2 0 0 0 0 27 54 2 0 0 0 0 M END > (57) CMLDBU00002991 > (57) 11110586 > (57) http://cmldprotocols.bu.edu/cmld/index.jsp > (57) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 60 0 0 0 0 0 0 0 0999 V2000 13.1290 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 2.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9175 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3423 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3417 2.1005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5545 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7668 2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7660 3.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5530 4.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3411 3.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9792 1.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5530 5.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7043 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7652 6.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7652 7.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5527 8.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5527 9.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7651 10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7651 11.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9775 12.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1900 11.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3402 10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3402 11.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5527 12.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5518 14.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3390 14.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1269 14.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1275 12.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9775 9.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9776 8.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1919 2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1919 3.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4042 4.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4042 5.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6167 6.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8291 5.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0415 6.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0409 7.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8282 8.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6160 7.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2534 8.4031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4916 2.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 2.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 4.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 2.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 2.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 4.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4042 1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 1 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 2 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 19 30 2 0 0 0 0 16 31 2 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 50 1 0 0 0 0 51 55 2 0 0 0 0 32 56 2 0 0 0 0 M END > (58) CMLDBU00002992 > (58) 11110587 > (58) http://cmldprotocols.bu.edu/cmld/index.jsp > (58) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 54 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 31 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 43 50 2 0 0 0 0 39 51 2 0 0 0 0 M END > (59) CMLDBU00002993 > (59) 11110588 > (59) http://cmldprotocols.bu.edu/cmld/index.jsp > (59) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 56 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 34 53 2 0 0 0 0 M END > (60) CMLDBU00002994 > (60) 11110589 > (60) http://cmldprotocols.bu.edu/cmld/index.jsp > (60) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 62 0 0 0 0 0 0 0 0999 V2000 10.8620 4.1284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8620 2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0744 2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 4.1284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3784 4.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4645 3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7090 4.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7758 5.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5981 6.1681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3537 5.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8866 3.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0990 3.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0990 5.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3115 6.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3115 7.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5239 8.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7363 7.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9488 8.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9488 9.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7363 10.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5239 9.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1612 10.2556 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.3115 3.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 7.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6938 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 4.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2689 6.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8774 8.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8774 9.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 10.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 11.7666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8774 12.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4525 12.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8774 13.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 14.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0898 14.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2401 11.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 12.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 13.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4525 13.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 7.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1267 10.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 46 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 46 1 0 0 0 0 34 58 2 0 0 0 0 M END > (61) CMLDBU00002995 > (61) 11110590 > (61) http://cmldprotocols.bu.edu/cmld/index.jsp > (61) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 56 0 0 0 0 0 0 0 0999 V2000 12.0801 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0801 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2926 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5050 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5050 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5966 2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6826 1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9271 1.9843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9939 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8163 4.1397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5718 3.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1048 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 3.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5296 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5296 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7421 6.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9545 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1669 6.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1669 7.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9545 8.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7421 7.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3794 8.2272 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.5296 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8831 5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 6.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8831 8.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8831 9.7381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0955 10.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6707 10.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 11.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8831 12.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3080 12.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4582 9.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2458 10.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2458 11.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6707 11.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.3296 8.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 49 52 1 0 0 0 0 34 53 2 0 0 0 0 M END > (62) CMLDBU00002996 > (62) 11110591 > (62) http://cmldprotocols.bu.edu/cmld/index.jsp > (62) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 48 50 0 0 0 0 0 0 0 0999 V2000 9.7063 2.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7063 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1581 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1581 2.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9331 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6242 2.1218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6242 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3966 4.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1565 3.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 3.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2612 4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2612 5.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6844 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8967 6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8967 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6845 8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4724 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1087 8.4363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2586 1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3966 5.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 2.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 2.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 7.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3759 8.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3759 9.8145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5870 10.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1628 10.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5870 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3746 12.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7988 12.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 9.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 10.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1628 11.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 2.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8224 8.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 47 46 1 0 0 0 0 34 48 2 0 0 0 0 M END > (63) CMLDBU00002997 > (63) 11110592 > (63) http://cmldprotocols.bu.edu/cmld/index.jsp > (63) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 51 0 0 0 0 0 0 0 0999 V2000 9.7063 2.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7063 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1581 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1581 2.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9331 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6242 2.1218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6242 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3966 4.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1566 3.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 3.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2612 4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2612 5.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6844 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8967 6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8967 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6845 8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4724 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1087 8.4363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2586 1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3966 5.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 2.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 2.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5922 7.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3759 8.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3759 9.8145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5870 10.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1628 10.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5870 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3746 12.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7988 12.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 9.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 10.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7383 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1628 11.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 4.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8677 8.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 47 46 1 0 0 0 0 46 48 1 0 0 0 0 34 49 2 0 0 0 0 M END > (64) CMLDBU00002998 > (64) 11110593 > (64) http://cmldprotocols.bu.edu/cmld/index.jsp > (64) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 54 0 0 0 0 0 0 0 0999 V2000 9.7071 2.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7071 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9293 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1589 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1589 2.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9339 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3901 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6250 2.1218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6250 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3974 4.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1574 3.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8300 1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0526 2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0526 3.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2620 4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2620 5.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4735 6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8975 6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8975 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6853 8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4732 7.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1095 8.4363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2594 1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3974 5.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4905 2.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 2.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5930 6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5930 7.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3767 8.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3767 9.8145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5878 10.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1636 10.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5878 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3754 12.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7996 12.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9510 9.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7391 10.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7391 11.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1636 11.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8260 8.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 31 1 0 0 0 0 34 51 2 0 0 0 0 M END > (65) CMLDBU00002999 > (65) 11110594 > (65) http://cmldprotocols.bu.edu/cmld/index.jsp > (65) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 56 0 0 0 0 0 0 0 0999 V2000 11.9161 2.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9170 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3687 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3687 2.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1437 2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5995 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8346 2.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8348 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6076 4.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3672 3.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0470 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2592 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2592 3.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4717 4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4717 5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6841 6.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8958 5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1082 6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1082 7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8960 8.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6839 7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3206 8.4211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20.4718 1.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6076 5.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7037 2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4899 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 2.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 2.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 4.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8203 6.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8203 7.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6079 8.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6079 9.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8204 10.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 10.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8204 11.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6079 12.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0328 12.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1831 9.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9706 10.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9706 11.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 11.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 4.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0519 8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 20 23 1 0 0 0 0 13 24 2 0 0 0 0 10 25 1 6 0 0 0 1 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 38 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 47 1 0 0 0 0 48 52 2 0 0 0 0 34 53 2 0 0 0 0 M END > (66) CMLDBU00003000 > (66) 11110595 > (66) http://cmldprotocols.bu.edu/cmld/index.jsp > (66) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 47 50 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8263 8.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 6 0 0 0 19 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 2 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 28 1 0 0 0 0 32 35 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 2 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 40 1 0 0 0 0 16 47 2 0 0 0 0 M END > (67) CMLDBU00003001 > (67) 11110596 > (67) http://cmldprotocols.bu.edu/cmld/index.jsp > (67) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 52 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0284 5.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2480 6.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2323 7.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9964 8.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8082 7.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4647 8.3909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2266 8.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 14 33 2 0 0 0 0 1 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 21 48 1 0 0 0 0 25 49 2 0 0 0 0 M END > (68) CMLDBU00003002 > (68) 11110597 > (68) http://cmldprotocols.bu.edu/cmld/index.jsp > (68) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 54 58 0 0 0 0 0 0 0 0999 V2000 10.9119 4.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.1998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 4.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 5.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.2998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 5.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 10.4998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.8998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 13.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9957 10.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 2 0 0 0 0 16 40 2 0 0 0 0 20 41 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 42 1 0 0 0 0 43 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 43 1 0 0 0 0 32 54 2 0 0 0 0 M END > (69) CMLDBU00003003 > (69) 11110598 > (69) http://cmldprotocols.bu.edu/cmld/index.jsp > (69) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 52 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4612 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.1859 8.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 2 0 0 0 0 16 40 2 0 0 0 0 20 41 2 0 0 0 0 19 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 45 48 1 0 0 0 0 32 49 2 0 0 0 0 M END > (70) CMLDBU00003004 > (70) 11110599 > (70) http://cmldprotocols.bu.edu/cmld/index.jsp > (70) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 44 46 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8299 8.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 2 0 0 0 0 16 40 2 0 0 0 0 20 41 2 0 0 0 0 19 42 1 0 0 0 0 43 42 1 0 0 0 0 32 44 2 0 0 0 0 M END > (71) CMLDBU00003005 > (71) 11110600 > (71) http://cmldprotocols.bu.edu/cmld/index.jsp > (71) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 44 46 0 0 0 0 0 0 0 0999 V2000 8.4870 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6149 8.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 36 39 1 0 0 0 0 29 40 2 0 0 0 0 16 41 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 2 0 0 0 0 M END > (72) CMLDBU00003006 > (72) 11110601 > (72) http://cmldprotocols.bu.edu/cmld/index.jsp > (72) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 47 50 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1683 1.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8093 8.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 31 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 39 1 0 0 0 0 24 46 2 0 0 0 0 16 47 2 0 0 0 0 M END > (73) CMLDBU00003007 > (73) 11110602 > (73) http://cmldprotocols.bu.edu/cmld/index.jsp > (73) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 52 0 0 0 0 0 0 0 0999 V2000 11.9178 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9178 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3427 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3427 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1303 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7676 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7676 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3427 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7054 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9800 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7676 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7676 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7676 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3427 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1303 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9178 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3427 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1925 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1925 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4049 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4049 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6173 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8298 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0422 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0422 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8298 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6173 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2546 8.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2805 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2805 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4049 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 4.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0141 8.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 31 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 2 0 0 0 0 24 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 43 1 0 0 0 0 44 48 2 0 0 0 0 16 49 2 0 0 0 0 M END > (74) CMLDBU00003008 > (74) 11110603 > (74) http://cmldprotocols.bu.edu/cmld/index.jsp > (74) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 59 64 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1865 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 5.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 6.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 5.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0110 8.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3468 10.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7475 10.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7532 11.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9610 12.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2404 12.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3786 11.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5825 12.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5825 14.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3786 14.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 14.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 12.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0046 9.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 19 32 2 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 34 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 16 47 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 53 1 0 0 0 0 49 59 2 0 0 0 0 M END > (75) CMLDBU00003009 > (75) 11110604 > (75) http://cmldprotocols.bu.edu/cmld/index.jsp > (75) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 61 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7617 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 19 28 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 37 1 0 0 0 0 29 42 2 0 0 0 0 16 43 2 0 0 0 0 14 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 45 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > (76) CMLDBU00003010 > (76) 11110605 > (76) http://cmldprotocols.bu.edu/cmld/index.jsp > (76) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 56 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0394 8.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 31 1 0 0 0 0 23 36 2 0 0 0 0 19 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 39 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 16 52 2 0 0 0 0 M END > (77) CMLDBU00003011 > (77) 11110606 > (77) http://cmldprotocols.bu.edu/cmld/index.jsp > (77) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 63 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5952 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8015 1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0276 2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0439 3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8180 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0844 5.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0286 4.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4755 5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 13.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1186 13.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1186 12.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0114 8.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 2 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 15 57 2 0 0 0 0 28 58 2 0 0 0 0 M END > (78) CMLDBU00003012 > (78) 11110607 > (78) http://cmldprotocols.bu.edu/cmld/index.jsp > (78) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 60 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5953 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8015 1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0276 2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0439 3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8180 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0844 5.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0286 4.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4756 5.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0244 8.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 33 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 39 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 15 52 2 0 0 0 0 32 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 28 56 2 0 0 0 0 M END > (79) CMLDBU00003013 > (79) 11110608 > (79) http://cmldprotocols.bu.edu/cmld/index.jsp > (79) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 51 55 0 0 0 0 0 0 0 0999 V2000 10.9932 2.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9932 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2057 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 2.1188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2057 2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8430 2.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8430 3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 4.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4181 3.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0554 1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 5.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7808 2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8430 6.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8430 7.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 8.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 9.8188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8430 10.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 10.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2057 9.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9932 10.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 11.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2679 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2679 3.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4803 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6927 3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6927 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9052 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1176 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1176 3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9052 4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1401 5.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1441 4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5310 5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 2.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 2.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 4.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 4.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 4.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 0.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4800 1.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0771 8.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 24 50 2 0 0 0 0 16 51 2 0 0 0 0 M END > (80) CMLDBU00003014 > (80) 11110609 > (80) http://cmldprotocols.bu.edu/cmld/index.jsp > (80) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 61 0 0 0 0 0 0 0 0999 V2000 11.0114 2.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0114 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2281 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4448 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4448 2.1220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2281 2.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8781 2.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8781 3.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 4.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4448 3.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0905 1.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 5.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7990 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8739 6.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8739 7.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 8.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 9.8293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4490 10.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3029 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3029 3.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5154 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7278 3.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 2.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3741 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 2.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3741 4.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 4.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 4.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5154 1.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9403 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1569 3.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3736 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3736 5.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1569 6.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9403 5.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5860 6.3269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.8739 10.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8739 11.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0863 12.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2987 11.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 11.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 12.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6662 14.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 14.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2318 14.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2318 12.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0863 8.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0863 9.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 20 38 2 0 0 0 0 23 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 42 45 1 0 0 0 0 18 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 19 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 16 56 2 0 0 0 0 46 57 2 0 0 0 0 M END > (81) CMLDBU00003015 > (81) 11110610 > (81) http://cmldprotocols.bu.edu/cmld/index.jsp > (81) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 55 58 0 0 0 0 0 0 0 0999 V2000 10.9119 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 6.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 34 37 1 0 0 0 0 15 38 2 0 0 0 0 19 39 2 0 0 0 0 1 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 42 47 2 0 0 0 0 27 48 2 0 0 0 0 46 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 46 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > (82) CMLDBU00003016 > (82) 11110611 > (82) http://cmldprotocols.bu.edu/cmld/index.jsp > (82) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 50 53 0 0 0 0 0 0 0 0999 V2000 10.8956 2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8956 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 2.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1080 2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7453 2.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7453 3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3204 3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9577 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6831 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7453 6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7453 7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 8.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5329 9.8125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9577 8.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1702 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1702 3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3826 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5950 3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8075 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0199 3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2323 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2323 5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0199 6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8075 5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4448 6.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 0.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 10.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7453 10.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 9.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8956 10.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3204 11.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3897 1.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 45 49 2 0 0 0 0 20 50 2 0 0 0 0 M END > (83) CMLDBU00003017 > (83) 11110612 > (83) http://cmldprotocols.bu.edu/cmld/index.jsp > (83) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 60 65 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 15 28 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 30 44 2 0 0 0 0 33 45 2 0 0 0 0 14 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 47 51 2 0 0 0 0 50 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 50 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 M END > (84) CMLDBU00003018 > (84) 11110613 > (84) http://cmldprotocols.bu.edu/cmld/index.jsp > (84) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 62 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 15 28 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 34 38 1 0 0 0 0 30 39 2 0 0 0 0 33 40 2 0 0 0 0 14 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 42 46 2 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 45 1 0 0 0 0 48 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 38 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > (85) CMLDBU00003019 > (85) 11110614 > (85) http://cmldprotocols.bu.edu/cmld/index.jsp > (85) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 32 1 0 0 0 0 24 37 2 0 0 0 0 16 38 2 0 0 0 0 13 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 46 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 M END > (86) CMLDBU00003020 > (86) 11110615 > (86) http://cmldprotocols.bu.edu/cmld/index.jsp > (86) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 59 64 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3169 5.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2535 4.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7025 5.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 20 29 2 0 0 0 0 16 30 2 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 18 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 19 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 46 56 2 0 0 0 0 28 57 1 0 0 0 0 27 58 1 0 0 0 0 57 59 1 0 0 0 0 58 59 1 0 0 0 0 M END > (87) CMLDBU00003021 > (87) 11110616 > (87) http://cmldprotocols.bu.edu/cmld/index.jsp > (87) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 57 61 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0385 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2536 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2536 3.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0455 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3521 5.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3135 4.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7488 5.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 2 0 0 0 0 16 25 2 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 19 45 1 0 0 0 0 41 46 2 0 0 0 0 23 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 23 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 45 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 M END > (88) CMLDBU00003022 > (88) 11110617 > (88) http://cmldprotocols.bu.edu/cmld/index.jsp > (88) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 56 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3274 5.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2891 4.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7197 5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 2 0 0 0 0 16 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 22 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 22 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 46 47 1 0 0 0 0 18 48 1 6 0 0 0 18 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 M END > (89) CMLDBU00003023 > (89) 11110618 > (89) http://cmldprotocols.bu.edu/cmld/index.jsp > (89) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 58 62 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6736 6.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7641 12.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7641 13.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3343 13.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3343 12.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 2 0 0 0 0 16 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 40 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 40 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 40 1 0 0 0 0 45 48 1 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 42 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 52 1 0 0 0 0 41 58 2 0 0 0 0 18 17 1 1 0 0 0 M END > (90) CMLDBU00003024 > (90) 11110619 > (90) http://cmldprotocols.bu.edu/cmld/index.jsp > (90) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 56 59 0 0 0 0 0 0 0 0999 V2000 12.1244 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6736 6.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 2 0 0 0 0 16 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 40 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 40 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 40 1 0 0 0 0 45 48 1 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 41 52 2 0 0 0 0 42 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 M END > (91) CMLDBU00003025 > (91) 11110620 > (91) http://cmldprotocols.bu.edu/cmld/index.jsp > (91) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 52 55 0 0 0 0 0 0 0 0999 V2000 12.1243 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1243 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 4.2001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1866 1.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9742 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 8.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7618 9.8001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3990 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8239 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1867 8.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.5876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1405 9.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4611 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2487 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6736 6.3001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3369 9.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 10.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 11.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2406 11.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 1 13 1 6 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 2 0 0 0 0 16 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 40 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 6 0 0 0 40 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 40 1 0 0 0 0 45 48 1 0 0 0 0 42 49 1 0 0 0 0 49 50 1 0 0 0 0 42 51 2 0 0 0 0 18 52 1 1 0 0 0 M END > (92) CMLDBU00003026 > (92) 11110621 > (92) http://cmldprotocols.bu.edu/cmld/index.jsp > (92) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 48 51 0 0 0 0 0 0 0 0999 V2000 9.6155 2.3834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6155 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8279 0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 2.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8279 3.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2528 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4652 2.3834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4652 3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2528 4.4834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0403 3.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2528 5.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6776 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4652 6.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4652 7.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6776 8.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8901 7.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1025 8.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1025 10.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3149 10.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6776 10.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4652 10.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4652 12.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2528 12.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 12.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 10.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2528 10.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8901 2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1025 1.6834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.2488 0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6183 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3183 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3815 2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7106 1.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5336 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6776 5.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8901 6.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 2.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 4.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 4.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4746 9.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 14 36 2 0 0 0 0 17 37 2 0 0 0 0 1 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 40 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 16 48 1 6 0 0 0 M END > (93) CMLDBU00003027 > (93) 11110622 > (93) http://cmldprotocols.bu.edu/cmld/index.jsp > (93) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 49 54 0 0 0 0 0 0 0 0999 V2000 10.8995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1120 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7493 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7493 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7493 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7493 7.7001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.8833 8.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4634 9.8494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0644 9.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6243 8.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2433 10.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8148 12.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1742 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1742 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3866 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5990 2.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8115 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0256 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0256 3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8233 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1339 5.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0839 4.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5268 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4747 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 4.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 4.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 6.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3866 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 14 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 41 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 23 49 2 0 0 0 0 M END > (94) CMLDBU00003028 > (94) 11110623 > (94) http://cmldprotocols.bu.edu/cmld/index.jsp > (94) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 48 53 0 0 0 0 0 0 0 0999 V2000 12.1242 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1242 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5490 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5490 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3366 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7615 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9739 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9739 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7615 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5490 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7615 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1863 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9117 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3988 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3988 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6110 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8234 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8234 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0430 1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2624 2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2624 3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0537 4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3646 5.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3217 4.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7606 5.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6110 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9739 6.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9739 7.6998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.1047 8.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6663 9.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2562 9.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8049 8.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4471 11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0320 12.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6993 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 10 12 1 6 0 0 0 8 13 1 1 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 15 27 2 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 29 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 42 2 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 41 1 0 0 0 0 45 48 1 0 0 0 0 M END > (95) CMLDBU00003029 > (95) 11110624 > (95) http://cmldprotocols.bu.edu/cmld/index.jsp > (95) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 65 71 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 2 0 0 0 0 20 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 29 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 29 1 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 49 1 0 0 0 0 41 54 2 0 0 0 0 14 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 56 60 2 0 0 0 0 59 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 59 1 0 0 0 0 M END > (96) CMLDBU00003030 > (96) 11110625 > (96) http://cmldprotocols.bu.edu/cmld/index.jsp > (96) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 53 57 0 0 0 0 0 0 0 0999 V2000 9.6995 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1244 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5492 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 1 13 1 6 0 0 0 10 14 1 6 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 23 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 29 40 2 0 0 0 0 33 41 2 0 0 0 0 15 42 2 0 0 0 0 13 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 44 48 2 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 47 1 0 0 0 0 M END > (97) CMLDBU00003031 > (97) 11110626 > (97) http://cmldprotocols.bu.edu/cmld/index.jsp > (97) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$ csCF901/05260618222D 59 65 0 0 0 0 0 0 0 0999 V2000 10.7600 3.6385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7600 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9724 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 3.6385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9724 4.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 2.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6097 3.6385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6097 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 5.7385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1848 5.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8221 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 7.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5475 4.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6097 7.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6097 9.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 9.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 11.3385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1848 12.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 13.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6097 12.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6097 13.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8221 14.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0346 13.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0346 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0346 5.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2470 5.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4594 5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4594 3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6522 2.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8414 3.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8414 5.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6172 5.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0473 5.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0473 7.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8188 7.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6013 7.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 3.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 4.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 3.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 4.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8221 9.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8221 11.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 14.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3973 15.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 16.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9724 15.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9724 14.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 5.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 4.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 0.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2470 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 8 12 1 1 0 0 0 10 13 1 6 0 0 0 1 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 33 1 0 0 0 0 14 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 16 43 2 0 0 0 0 21 44 2 0 0 0 0 20 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 20 1 0 0 0 0 39 50 2 0 0 0 0 42 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 42 1 0 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 56 1 0 0 0 0 25 59 2 0 0 0 0 M END > (98) CMLDBU00003032 > (98) 11110627 > (98) http://cmldprotocols.bu.edu/cmld/index.jsp > (98) http://cmldprotocols.bu.edu/cmld/index.jsp J. Comb. Chem., 2002, 4, 56-72. $$$$