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