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