CMLD001279 -IDBS- 1031061131 24 26 0 0 1 0 0 0 0 0999 V2000 -0.4369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2775 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9920 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2775 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 7 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 13 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 10 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 M END > 334.32062 > C17H18O7 $$$$ CMLD001301 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 7 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > 332.3478 > C18H20O6 $$$$ CMLD001310 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 8 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > 348.77728 > C18H17O5Cl $$$$ CMLD001275 -IDBS- 1031061131 21 21 0 0 1 0 0 0 0 0999 V2000 -0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 8 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 10 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > 294.34288 > C16H22O5 $$$$ CMLD001252 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 13 18 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > 348.77728 > C18H17O5Cl $$$$ CMLD001312 -IDBS- 1031061131 26 27 0 0 1 0 0 0 0 0999 V2000 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 8 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 10 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M END > 356.41226 > C21H24O5 $$$$ CMLD001118 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 18 25 1 0 0 0 M END > 344.3585 > C19H20O6 $$$$ CMLD001799 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -1.7104 -0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -0.9692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9959 -1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2814 -0.1442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9959 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 2.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 2.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 14 22 1 0 0 0 16 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 22 27 1 0 0 0 M END > 368.46602 > C23H28O4 $$$$ CMLD001148 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 12 1 0 0 0 12 18 1 0 0 0 18 19 1 0 0 0 8 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 10 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M END > 350.40614 > C19H26O6 $$$$ CMLD001282 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > 393.22858 > C18H17O5Br $$$$ CMLD001269 -IDBS- 1031061131 23 24 0 0 1 0 0 0 0 0999 V2000 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 8 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 10 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > 318.36428 > C18H22O5 $$$$ CMLD001310 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 8 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > 348.77728 > C18H17O5Cl $$$$ CMLD001320 -IDBS- 1031061131 22 22 0 0 1 0 0 0 0 0999 V2000 -1.7895 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0750 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 10 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > 314.33098 > C15H22O7 $$$$ CMLD001280 -IDBS- 1031061131 25 25 0 0 1 0 0 0 0 0999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 8 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 16 20 2 0 0 0 10 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 M END > 354.39484 > C18H26O7 $$$$ CMLD001300 -IDBS- 1031061131 27 27 0 0 1 0 0 0 0 0999 V2000 0.1834 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -0.7682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8979 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 -0.7682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6124 0.0568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8979 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 0.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -0.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 1.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 1.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -0.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 18 21 2 0 0 0 20 22 1 0 0 0 10 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > 382.448 > C20H30O7 $$$$ CMLD001286 -IDBS- 1031061131 17 18 0 0 1 0 0 0 0 0999 V2000 0.3579 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 0.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7868 1.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0723 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > 230.25916 > C14H14O3 $$$$ CMLD001291 -IDBS- 1031061131 18 19 0 0 1 0 0 0 0 0999 V2000 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7862 1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 7 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M END > 248.27444 > C14H16O4 $$$$ CMLD001309 -IDBS- 1031061131 28 29 0 0 1 0 0 0 0 0999 V2000 -1.0824 0.2003 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -0.6213 -0.0825 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3616 -1.0321 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -0.6213 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3426 0.2003 -0.2629 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3726 0.6111 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.0321 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 0.6111 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 -1.0321 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -0.6213 -0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.6213 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -1.0321 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -1.8537 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -2.2645 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -1.8537 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -2.2645 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -1.8537 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -3.0861 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 1.4361 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 1.8486 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 1.8486 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.0338 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.8588 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -0.6213 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 2.6736 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 3.0861 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -1.0338 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -0.6213 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 7 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 8 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 10 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 21 25 1 0 0 0 25 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 M END > 392.39976 > C20H24O8 $$$$ CMLD001807 -IDBS- 1031061131 22 24 0 0 1 0 0 0 0 0999 V2000 -1.0366 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -0.7032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3221 -1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.7032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3923 0.1218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3221 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 -0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 16 22 1 0 0 0 M END > 296.3603 > C19H20O3 $$$$ CMLD001747 -IDBS- 1031061131 24 26 0 0 1 0 0 0 0 0999 V2000 -1.6926 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -1.2035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -1.2035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2636 -0.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 1.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 2.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 14 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 M END > 310.34382 > C19H18O4 $$$$ CMLD001789 -IDBS- 1031061131 26 28 0 0 1 0 0 0 0 0999 V2000 -1.6669 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -1.0211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9524 -1.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -1.0211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2379 -0.1961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9524 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -2.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -2.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 1.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 16 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 14 25 1 0 0 0 25 26 1 0 0 0 M END > 354.39638 > C21H22O5 $$$$ CMLD001806 -IDBS- 1031061131 29 31 0 0 1 0 0 0 0 0999 V2000 -1.7839 0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -0.7032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0694 -1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -0.7032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3549 0.1218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0694 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 0.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 13 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 9 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 M END > 397.46422 > C23H27NO5 $$$$ CMLD001281 -IDBS- 1031061131 29 33 0 0 1 0 0 0 0 0999 V2000 -1.6495 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -0.1820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9350 -0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 -0.1820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2205 0.6430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9350 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 1.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 5 9 1 6 0 0 7 10 1 0 0 0 8 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 8 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 13 1 0 0 0 9 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 25 1 0 0 0 M END > 394.46024 > C24H26O5 $$$$ CMLD001277 -IDBS- 1031061131 32 35 0 0 1 0 0 0 0 0999 V2000 -2.0194 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -0.8847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3050 -1.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5905 -0.0597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3050 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 2.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 9 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 13 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 14 1 0 0 0 25 29 1 0 0 0 27 30 2 0 0 0 23 31 1 0 0 0 31 32 1 0 0 0 M END > 436.45386 > C25H24O7 $$$$ CMLD001332 -IDBS- 1031061131 28 30 0 0 1 0 0 0 0 0999 V2000 -1.7849 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.7944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0705 -1.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 0.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0705 0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 2.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 2.4430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 16 22 1 0 0 0 14 23 1 0 0 0 9 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > 386.4134232 > C22H23O5F $$$$ CMLD001777 -IDBS- 1031061131 23 25 0 0 1 0 0 0 0 0999 V2000 -1.4173 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 -1.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7028 -1.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -1.1123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0117 -0.2873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7028 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -1.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 0.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 -2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.7609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 0.4886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 15 22 1 0 0 0 13 23 1 0 0 0 M END > 351.22324 > C18H16O3Cl2 $$$$ CMLD001791 -IDBS- 1031061131 37 42 0 0 1 0 0 0 0 0999 V2000 -1.8520 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.0832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1375 -2.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -2.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4230 -1.2582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1375 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -3.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 1.3968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0121 1.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1345 1.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8654 2.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1697 2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 3.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 3.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 1.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 8 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 8 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 16 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 21 25 1 0 0 0 22 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 23 28 1 0 0 0 16 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 17 32 1 0 0 0 28 33 2 0 0 0 20 34 1 1 0 0 23 35 1 1 0 0 21 36 1 6 0 0 22 37 1 6 0 0 31 10 1 0 0 0 M END > 458.58856 > C30H34O4 $$$$ CMLD001833 -IDBS- 1031061131 26 29 0 0 1 0 0 0 0 0999 V2000 -1.9416 -0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 -1.3436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2271 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -1.3436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5126 -0.5186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2271 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -1.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -1.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 2.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 7 9 1 0 0 0 5 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 8 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 8 1 0 0 0 14 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 22 1 0 0 0 M END > 350.45074 > C23H26O3 $$$$ CMLD001315 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -1.7942 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -0.8526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0407 -1.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3658 0.0133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0920 0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 5 9 1 6 0 0 7 10 1 0 0 0 8 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 19 1 0 0 0 25 26 1 0 0 0 23 27 2 0 0 0 16 9 1 0 0 0 M END > 368.42296 > C22H24O5 $$$$ CMLD001809 -IDBS- 1031061131 17 18 0 0 1 0 0 0 0 0999 V2000 0.3579 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0723 0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 0.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7868 1.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0723 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > 230.25916 > C14H14O3 $$$$ CMLD001782 -IDBS- 1031061131 23 24 0 0 1 0 0 0 0 0999 V2000 -0.3566 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3579 -0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 0.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0723 0.8252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3579 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 10 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > 314.33252 > C18H18O5 $$$$ CMLD001832 -IDBS- 1031061131 25 28 0 0 1 0 0 0 0 0999 V2000 -0.8647 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 0.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1493 0.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5655 1.2514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1463 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 1.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 1.2527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8062 1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 2.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 1 0 0 0 18 10 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 19 1 0 0 0 M END > 318.36582 > C21H18O3 $$$$ CMLD001812 -IDBS- 1031061131 20 21 0 0 1 0 0 0 0 0999 V2000 -1.8678 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -1.1020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1523 -1.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4375 -0.2795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1494 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 1.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 8 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 M END > 276.3276 > C16H20O4 $$$$ CMLD001759 -IDBS- 1031061131 20 21 0 0 1 0 0 0 0 0999 V2000 -0.3566 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3579 0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 0.6182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0723 1.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3579 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > 272.29584 > C16H16O4 $$$$ CMLD001802 -IDBS- 1031061131 24 26 0 0 1 0 0 0 0 0999 V2000 -0.7147 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0007 -0.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -0.0088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7155 0.8142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0037 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 1.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -0.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 19 1 0 0 0 M END > 320.3817 > C21H20O3 $$$$ CMLD001844 -IDBS- 1031061131 29 31 0 0 1 0 0 0 0 0999 V2000 3.6276 3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 2.1080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8418 1.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 2.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0548 3.5037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8467 4.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 4.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4933 2.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 5.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6848 4.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8173 5.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6707 6.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 7.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7994 7.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0739 6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7056 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9139 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1264 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3388 3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1264 4.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9139 3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5471 4.1902 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 8 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 10 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 22 1 0 0 0 26 29 1 0 0 0 M END > 459.32972 > C23H23O5Br $$$$ CMLD001146 -IDBS- 1031061131 26 27 0 0 1 0 0 0 0 0999 V2000 5.9928 9.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 7.6483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2086 6.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4184 7.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4177 9.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2053 9.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6307 6.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 6.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6301 9.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8443 7.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 6.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 4.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 2.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 10.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9508 10.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9085 11.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5027 12.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1394 13.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1817 12.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4557 13.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0519 15.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8127 13.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 5 9 1 6 0 0 7 10 1 0 0 0 8 11 3 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 12 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 9 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 17 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 16 26 1 0 0 0 M END > 342.42874 > C21H26O4 $$$$ 1442 -IDBS- 1031061131 22 23 0 0 1 0 0 0 0 0999 V2000 -1.2280 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0002 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -0.7090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2279 0.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0002 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -2.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 3.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -3.5449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 7 9 1 0 0 0 2 10 1 6 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 9 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 13 22 1 0 0 0 M END > 324.75588 > C16H17O5Cl $$$$ 1439 -IDBS- 1031061131 23 23 0 0 1 0 0 0 0 0999 V2000 -2.8318 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -5.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -3.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -0.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6039 -0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 1.1976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8318 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 -0.2203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2879 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -0.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 4.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7438 4.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 6 5 1 6 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 6 11 1 0 0 0 11 12 1 1 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 8 16 1 1 0 0 16 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > 322.39604 > C18H26O5 $$$$ 1430 -IDBS- 1031061131 27 28 0 0 1 0 0 0 0 0999 V2000 3.6835 -6.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2279 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 2.1266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0002 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 0.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4561 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 2.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 6.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 8 7 1 6 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 8 13 1 0 0 0 13 14 1 1 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 10 20 1 1 0 0 20 21 3 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 M END > 374.38448 > C20H22O7 $$$$ 1379 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 4.9117 -5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -3.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -3.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.7090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4559 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 2.8358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2279 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.4180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2282 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 2.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 8 7 1 6 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 8 13 1 0 0 0 13 14 1 1 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 10 20 1 1 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 M END > 350.36308 > C18H22O7 $$$$ 1423 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 -0.0002 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -2.8358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 -3.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -2.8358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4558 -1.4181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -0.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -2.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -5.6717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 5.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 13 16 1 0 0 0 7 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 17 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 M END > 358.81516 > C20H19O4Cl $$$$ 1421 -IDBS- 1031061131 26 28 0 0 1 0 0 0 0 0999 V2000 -0.6139 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6139 -2.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.7722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8418 -0.3546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6139 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 0.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -3.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 -3.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -5.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 4.6081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 10 11 3 0 0 0 11 12 1 0 0 0 7 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 12 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 12 1 0 0 0 15 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > 349.42296 > C22H23NO3 $$$$ 1418 -IDBS- 1031061131 30 32 0 0 1 0 0 0 0 0999 V2000 1.0714 2.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -1.5634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3567 -1.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -1.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3569 -0.7389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3577 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -3.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -1.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -2.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 -1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 3.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 3 8 1 6 0 0 6 9 1 6 0 0 5 10 1 1 0 0 10 11 1 0 0 0 9 12 1 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 14 1 0 0 0 12 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 12 1 0 0 0 11 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 22 1 1 0 0 0 1 30 1 0 0 0 M END > 414.4914 > C24H30O6 $$$$ 1326 -IDBS- 1031061131 28 29 0 0 1 0 0 0 0 0999 V2000 -2.4559 -2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2280 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 0.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6840 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 6.3809 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 3 8 1 0 0 0 8 9 1 1 0 0 5 10 1 1 0 0 10 11 3 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 13 20 1 0 0 0 20 21 1 0 0 0 11 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 25 28 1 0 0 0 M END > 453.28054 > C20H21O7Br $$$$ 1414 -IDBS- 1031061131 30 32 0 0 1 0 0 0 0 0999 V2000 0.0000 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2280 -2.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -2.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4559 -0.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2280 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 -6.3809 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 5.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 6.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 2 8 1 6 0 0 5 9 1 6 0 0 7 10 1 0 0 0 8 11 3 0 0 0 11 12 1 0 0 0 9 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 12 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 12 1 0 0 0 21 24 1 0 0 0 18 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 16 29 1 0 0 0 29 30 1 0 0 0 M END > 471.38348 > C25H27O4Br $$$$ 1374 -IDBS- 1031061131 27 28 0 0 1 0 0 0 0 0999 V2000 0.3572 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7861 1.2374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 12 1 1 0 0 12 13 1 0 0 0 7 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 370.43884 > C22H26O5 $$$$ 1288 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 12 1 1 0 0 12 13 1 0 0 0 7 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 19 24 1 0 0 0 21 25 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 342.38568 > C20H22O5 $$$$ 1347 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 12 1 1 0 0 12 13 1 0 0 0 7 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 19 24 1 0 0 0 21 25 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 350.3134464 > C18H16O5F2 $$$$ 1376 -IDBS- 1031061131 23 24 0 0 1 0 0 0 0 0999 V2000 -0.7145 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 0.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 12 1 1 0 0 12 13 1 0 0 0 7 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 7 1 0 0 0 20 22 1 0 0 0 18 23 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 318.36428 > C18H22O5 $$$$ 1268 -IDBS- 1031061131 31 32 0 0 1 0 0 0 0 0999 V2000 -0.3572 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3573 -0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 0.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0718 1.1418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3573 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 2.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 8 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 15 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M END > 430.4908 > C24H30O7 $$$$ 1368 -IDBS- 1031061131 29 30 0 0 1 0 0 0 0 0999 V2000 -0.7143 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.0957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7146 0.7293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 8 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 13 28 1 0 0 0 15 29 1 0 0 0 M END > 402.43764 > C22H26O7 $$$$ 1372 -IDBS- 1031061131 29 30 0 0 1 0 0 0 0 0999 V2000 -0.7143 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.0957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7146 0.7293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.5706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 7 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 8 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 13 28 1 0 0 0 15 29 1 0 0 0 M END > 410.3654064 > C20H20O7F2 $$$$ 1356 -IDBS- 1031061131 27 28 0 0 1 0 0 0 0 0999 V2000 -1.4288 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.0957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7143 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 0.7293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7143 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 8 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 7 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 7 1 0 0 0 22 26 1 0 0 0 24 27 1 0 0 0 M END > 378.41624 > C20H26O7 $$$$ 1308 -IDBS- 1031061131 30 33 0 0 1 0 0 0 0 0999 V2000 -1.4296 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -0.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7121 -1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.8153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7151 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 2.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 -2.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 2.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 10 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 14 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 M END > 400.46636 > C26H24O4 $$$$ 1336 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -1.0580 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 -0.6504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3378 -1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.6432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3698 0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 14 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > 362.46144 > C24H26O3 $$$$ 1384 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -0.3419 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3783 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0860 0.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3717 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -3.1118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.6359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 14 25 1 0 0 0 19 27 1 0 0 0 25 26 1 0 0 0 M END > 372.3620264 > C21H18O4F2 $$$$ 1397 -IDBS- 1031061131 29 31 0 0 1 0 0 0 0 0999 V2000 -0.3450 0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 0.1707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3752 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 0.1778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0829 1.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3686 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 0.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 2.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 3.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 -1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 -1.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3355 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 -3.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 19 14 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 18 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 19 29 1 0 0 0 M END > 392.48742 > C25H28O4 $$$$ 1298 -IDBS- 1031061131 30 33 0 0 1 0 0 0 0 0999 V2000 -0.5769 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -0.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1433 -1.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -0.8318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8509 -0.0070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1367 0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 0.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -3.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 3.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 14 24 1 0 0 0 20 25 1 0 0 0 22 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 24 1 0 0 0 M END > 402.5253 > C27H30O3 $$$$ 1365 -IDBS- 1031061131 35 38 0 0 1 0 0 0 0 0999 V2000 -0.7145 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 9 10 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 11 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 11 1 0 0 0 7 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 7 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 17 28 1 0 0 0 13 29 1 0 0 0 29 30 1 0 0 0 28 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 28 1 0 0 0 M END > 472.52902 > C29H28O6 $$$$ 1317 -IDBS- 1031061131 35 38 0 0 1 0 0 0 0 0999 V2000 -0.7148 0.8248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7149 -0.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0026 -0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 0.0007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7141 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 10 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 14 25 1 0 0 0 9 31 1 0 0 0 31 32 1 0 0 0 31 35 2 0 0 0 1 12 1 6 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 32 34 1 0 0 0 33 34 1 0 0 0 M END > 472.52902 > C29H28O6 $$$$ 1393 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 -1.4934 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -0.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7732 -1.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.8967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0655 -0.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7798 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -0.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -2.4954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 1 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 10 1 0 0 0 19 22 1 0 0 0 14 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 M END > 358.81516 > C20H19O4Cl $$$$ 1422 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 2.2256 -2.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -0.7196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6829 -0.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5112 -1.6126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9147 -0.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -2.8027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 9 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 9 1 0 0 0 17 23 1 0 0 0 17 24 2 0 0 0 20 25 1 0 0 0 M END > 358.81516 > C20H19O4Cl $$$$ 609 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 2.2256 -2.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -0.7196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6829 -0.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5112 -1.6126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9147 -0.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -2.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -2.8027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 9 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 9 1 0 0 0 17 23 1 0 0 0 17 24 2 0 0 0 20 25 1 0 0 0 M END > 358.81516 > C20H19O4Cl $$$$ 1346 -IDBS- 1031061131 28 31 0 0 1 0 0 0 0 0999 V2000 2.1394 -1.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5967 -0.6005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4250 -1.4075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8284 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -3.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 3.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 3.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 9 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 9 1 0 0 0 19 23 1 0 0 0 21 24 1 0 0 0 17 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 17 1 0 0 0 M END > 378.5039 > C25H30O3 $$$$ 1361 -IDBS- 1031061131 28 31 0 0 1 0 0 0 0 0999 V2000 2.1394 -1.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5967 -0.6005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4250 -1.4075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8284 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -3.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 3.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 3.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 9 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 9 1 0 0 0 19 23 1 0 0 0 21 24 1 0 0 0 17 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 17 1 0 0 0 M END > 378.5039 > C25H30O3 $$$$ 2594 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 2.5580 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -0.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0154 -0.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8436 -1.2021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2471 0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 2.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > 362.46144 > C24H26O3 $$$$ 2473 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 2.5580 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -0.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0154 -0.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8436 -1.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2471 0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 2.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > 362.46144 > C24H26O3 $$$$ 2595 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 2.9252 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -0.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3826 -0.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2108 -1.2021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6143 0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 2.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -3.2807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -0.8959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 22 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > 372.3620264 > C21H18O4F2 $$$$ 2611 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 2.9252 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -0.3092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3826 -0.3952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2108 -1.2021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6143 0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 2.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -3.2807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -0.8959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 22 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > 372.3620264 > C21H18O4F2 $$$$ 2429 -IDBS- 1031061131 28 30 0 0 1 0 0 0 0 0999 V2000 3.2688 -0.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.4550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7262 0.3690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5545 -0.4380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9579 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 1 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > 376.48802 > C25H28O3 $$$$ 2593 -IDBS- 1031061131 28 30 0 0 1 0 0 0 0 0999 V2000 3.2688 -0.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.4550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7262 0.3690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5545 -0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9579 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -1.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -2.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 5 7 1 6 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 10 11 1 0 0 0 4 12 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 16 19 1 0 0 0 11 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 11 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > 376.48802 > C25H28O3 $$$$ 2618 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -1.0580 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 -0.6504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3378 -1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.6432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3698 0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 1 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 14 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > 362.46144 > C24H26O3 $$$$ 2122 -IDBS- 1031061131 28 31 0 0 1 0 0 0 0 0999 V2000 -0.2915 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -0.6841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4287 -1.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -0.6769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1364 0.1479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4221 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 0.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -3.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 2.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 3.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 3.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 14 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 15 1 0 0 0 19 28 1 0 0 0 M END > 378.41778 > C23H22O5 $$$$ 2588 -IDBS- 1031061131 23 24 0 0 1 0 0 0 0 0999 V2000 -0.2047 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -1.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5179 -1.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -1.4062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2231 -0.5814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5089 -0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -2.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 1.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 2.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 10 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 7 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 18 21 1 0 0 0 14 23 1 0 0 0 21 22 1 0 0 0 M END > 316.39146 > C19H24O4 $$$$ 2590 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -0.3419 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3783 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0860 0.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3717 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -3.1118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.6359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 14 25 1 0 0 0 19 27 1 0 0 0 25 26 1 0 0 0 M END > 372.3620264 > C21H18O4F2 $$$$ 2607 -IDBS- 1031061131 26 29 0 0 1 0 0 0 0 0999 V2000 -1.1270 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.1729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4107 -0.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -0.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 0.6521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4125 1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 1.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -0.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -1.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -2.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -2.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 2.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 2.7066 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 10 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 20 1 0 0 0 12 25 1 0 0 0 14 26 1 0 0 0 M END > 358.3602632 > C20H19O5F $$$$ 2601 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 0.0139 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -0.6485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7341 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.6414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4418 0.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7275 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -0.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 0.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 -1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -2.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 -2.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -3.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 -2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 15 26 1 0 0 0 13 27 1 0 0 0 24 25 1 0 0 0 M END > 364.43426 > C23H24O4 $$$$ 2591 -IDBS- 1031061131 27 29 0 0 1 0 0 0 0 0999 V2000 -0.7004 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -0.6504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0198 -1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -0.6432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7274 0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0132 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 2.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -3.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -3.1127 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 14 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 M END > 427.28786 > C22H19O4Br $$$$ 2610 -IDBS- 1031061131 31 33 0 0 1 0 0 0 0 0999 V2000 -1.0726 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3581 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.2070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3564 0.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3581 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 1.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 6 0 0 5 8 1 6 0 0 4 9 1 1 0 0 7 10 3 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 9 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 8 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 23 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 19 30 1 0 0 0 30 31 1 0 0 0 M END > 421.48562 > C25H27NO5 $$$$ 2403 -IDBS- 1031061131 26 28 0 0 1 0 0 0 0 0999 V2000 -0.9032 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -0.8932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1830 -1.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -0.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5247 -0.0613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1896 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 0.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -0.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -3.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 -2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 3.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 14 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 M END > 334.36522 > C21H18O4 $$$$ 2408 -IDBS- 1031061131 27 28 0 0 1 0 0 0 0 0999 V2000 -0.3931 -0.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -1.7883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3296 -2.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -1.7812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0347 -0.9564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3205 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -1.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -2.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 2.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 0.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 2.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 10 11 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 7 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 18 21 1 0 0 0 14 23 1 0 0 0 17 24 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 M END > 376.44342 > C21H28O6 $$$$ 2599 -IDBS- 1031061131 26 28 0 0 1 0 0 0 0 0999 V2000 -0.7159 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0015 -0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.2046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7130 0.6202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0015 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 -0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -2.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 2.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 2.6747 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 10 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 12 25 1 0 0 0 14 26 1 0 0 0 M END > 356.3874432 > C21H21O4F $$$$ 2617 -IDBS- 1031061131 20 21 0 0 1 0 0 0 0 0999 V2000 -1.4304 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -1.2379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7149 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -1.2377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0015 -0.4129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7159 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 1.6416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 6 0 0 4 8 1 1 0 0 8 9 1 0 0 0 2 10 1 6 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 10 17 1 0 0 0 17 18 2 0 0 0 12 19 1 0 0 0 14 20 1 0 0 0 M END > 278.3186632 > C16H19O3F $$$$ Structure1 -IDBS- 1031061131 21 21 0 0 1 0 0 0 0 0999 V2000 7.2850 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4975 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7099 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7099 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4975 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9224 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9224 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1348 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9224 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7099 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1348 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5597 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3472 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3472 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 294.34288 > C16H22O5 $$$$ Structure2 -IDBS- 1031061131 26 27 0 0 1 0 0 0 0 0999 V2000 9.6757 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8882 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1007 4.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1007 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8882 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3132 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3132 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7380 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5256 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5256 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4633 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3132 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7380 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5256 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5256 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 2.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 2.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 2.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 2.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 4.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 356.41226 > C21H24O5 $$$$ Structure3 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 8.4995 5.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 4.1988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7120 3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9245 4.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9245 5.5988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7120 6.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9245 8.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 8.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3494 4.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7742 4.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5618 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5618 2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 2.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 344.3585 > C19H20O6 $$$$ Structure4 -IDBS- 1031061131 25 26 0 0 1 0 0 0 0 0999 V2000 8.5077 5.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5077 4.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7201 3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9326 4.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9326 5.5599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7201 6.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 6.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9326 8.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 7.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3574 8.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3574 4.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7823 4.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5699 3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5699 2.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 342.38568 > C20H22O5 $$$$ Structure5 -IDBS- 1031061131 21 21 0 0 1 0 0 0 0 0999 V2000 4.8564 4.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 3.4560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0689 2.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 3.4560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2813 4.8560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0689 5.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 5.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 6.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7062 7.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7062 3.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1311 3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9187 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9187 1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 294.34288 > C16H22O5 $$$$ Structure6 -IDBS- 1031061131 23 25 0 0 1 0 0 0 0 0999 V2000 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0623 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8498 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 4.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 6.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 6.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 8.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 9.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 8.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 6.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2058 10.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 11.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 9 1 6 0 0 7 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 9 1 0 0 0 8 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 16 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 M END > 312.3597 > C19H20O4 $$$$ Structure7 -IDBS- 1031061131 23 24 0 0 1 0 0 0 0 0999 V2000 6.0830 5.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 4.1987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2955 3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 4.1987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5079 5.5987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2955 6.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 6.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 7.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9328 8.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9328 4.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3577 4.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1452 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1452 2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 314.33252 > C18H18O5 $$$$ Structure8 -IDBS- 1031061131 24 25 0 0 1 0 0 0 0 0999 V2000 7.2512 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4636 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6762 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4636 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5259 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3135 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3135 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 12 1 6 0 0 7 13 1 0 0 0 12 17 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 19 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 M END > 334.40674 > C19H26O5 $$$$ Structure9 -IDBS- 1031061131 32 33 0 0 1 0 0 0 0 0999 V2000 7.2852 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7100 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3474 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5599 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9847 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7723 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5018 8.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 9.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3431 8.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5514 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 10.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 9 1 6 0 0 7 10 1 0 0 0 9 16 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 8 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 25 27 1 0 0 0 24 28 1 0 0 0 23 29 1 0 0 0 29 30 1 0 0 0 28 31 1 0 0 0 27 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 M END > 448.50608 > C24H32O8 $$$$ Structure10 -IDBS- 1031061131 17 18 0 0 1 0 0 0 0 0999 V2000 6.0830 5.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 4.1987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2954 3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5078 4.1987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5078 5.5987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2954 6.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 6.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9327 4.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 9 1 6 0 0 7 10 1 0 0 0 9 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > 230.25916 > C14H14O3 $$$$ Structure11 -IDBS- 1031061131 23 25 0 0 1 0 0 0 0 0999 V2000 7.2732 1.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6942 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1882 2.5034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9462 4.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 5.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 7.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 8.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 9.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 8.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 6.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 11.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 4 7 1 6 0 0 5 8 1 1 0 0 8 9 2 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 10 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 10 1 0 0 0 M END > 312.3597 > C19H20O4 $$$$ Structure12 -IDBS- 1031061131 23 25 0 0 1 0 0 0 0 0999 V2000 7.2732 1.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6942 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1882 2.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9462 4.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 5.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 7.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 8.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 9.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 8.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 6.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 11.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 4 7 1 6 0 0 5 8 1 6 0 0 8 9 2 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 10 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 10 1 0 0 0 M END > 312.3597 > C19H20O4 $$$$ Structure13 -IDBS- 1031061131 16 17 0 0 1 0 0 0 0 0999 V2000 7.2732 1.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4499 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6942 3.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1882 2.5034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9462 4.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 5.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 4 7 1 6 0 0 5 8 1 1 0 0 8 9 2 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 10 1 0 0 0 M END > 220.26434 > C13H16O3 $$$$ Structure14 -IDBS- 1031061131 30 31 0 0 1 0 0 0 0 0999 V2000 7.2851 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 2.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7100 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3473 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3473 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5598 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9846 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7722 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7100 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 9.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 10.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1307 10.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5060 9.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 9 1 6 0 0 7 10 1 0 0 0 9 16 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 8 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 M END > 416.46422 > C23H28O7 $$$$ Structure15 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 6.0831 5.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 4.1987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2955 3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 4.1987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5079 5.5987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2955 6.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 6.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9329 4.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9329 6.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1453 6.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3578 6.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3578 8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1453 9.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9329 8.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5660 9.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5660 10.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 1 0 0 5 8 1 6 0 0 2 9 1 6 0 0 7 10 1 0 0 0 9 11 3 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 8 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 18 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 M END > 336.3811 > C21H20O4 $$$$ Structure16 -IDBS- 1031061131 25 27 0 0 1 0 0 0 0 0999 V2000 9.6952 3.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8719 3.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5141 5.2129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1162 5.2129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6102 3.8594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3682 6.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 6.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 4.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 7.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1904 8.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 10.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 10.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 9.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 8.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 11.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 12.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 6 0 0 4 7 1 6 0 0 5 8 1 1 0 0 8 9 2 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 10 19 3 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 20 1 0 0 0 M END > 336.3811 > C21H20O4 $$$$ Structure7 -IDBS- 1031061131 33 36 0 0 1 0 0 0 0 0999 V2000 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 6.3000 0.0000 C 0 0 1 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 9.6995 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 7.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9118 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 7.7000 0.0000 C 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 8.4870 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 7.7000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 11.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 16.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 16.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 7 6 1 6 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 6 0 0 11 12 1 0 0 0 12 13 2 0 0 0 10 14 1 0 0 0 14 15 1 0 0 0 7 15 1 0 0 0 15 16 1 1 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 22 31 1 0 0 0 26 31 1 0 0 0 5 32 1 0 0 0 32 33 2 0 0 0 2 33 1 0 0 0 M END > 443.5342 > C28H29NO4 $$$$ Structure6 -IDBS- 1031061131 31 34 0 0 1 0 0 0 0 0999 V2000 9.6995 2.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 2.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 4.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 6.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4871 6.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 8.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6995 9.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 9.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 6.9998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8498 6.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 9.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 6.9998 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 9.6995 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 8.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 9.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 6 5 1 6 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 1 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 6 12 1 0 0 0 12 13 1 1 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 14 21 1 0 0 0 1 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 1 1 0 0 0 9 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 9 1 0 0 0 M END > 423.5015 > C25H29NO5 $$$$ Structure8 -IDBS- 1031061131 37 41 0 0 1 0 0 0 0 0999 V2000 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 2.1000 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 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4870 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6993 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6993 8.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4870 9.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 8.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0621 9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 12.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 13.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 16.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 9.1000 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 12.1243 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9118 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 8 7 1 6 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 8 13 1 0 0 0 13 14 1 1 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 20 29 1 0 0 0 24 29 1 0 0 0 11 30 1 6 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 30 35 1 0 0 0 6 36 1 0 0 0 36 37 2 0 0 0 3 37 1 0 0 0 M END > 495.5657 > C31H29NO5 $$$$ Structure5 -IDBS- 1031061131 29 31 0 0 1 0 0 0 0 0999 V2000 10.9120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 7.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4871 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6995 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 8.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8498 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 12.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 9 8 1 6 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 1 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 9 15 1 0 0 0 15 16 1 1 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 17 24 1 0 0 0 12 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 12 1 0 0 0 M END > 397.46422 > C23H27NO5 $$$$