HMDB0041056 RDKit 3D Phytocassane A 51 53 0 0 0 0 0 0 0 0999 V2000 5.5163 1.2110 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 0.3009 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.0756 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -1.0285 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -1.3845 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -2.5998 1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.2515 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 0.8472 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.5671 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 1.6211 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 0.5596 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 0.3331 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -0.0682 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 1.6220 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 -0.7174 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -1.0328 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -1.2841 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -0.4096 2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 -1.6755 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 -0.6801 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.4102 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.4995 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.5037 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 1.4555 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 1.7648 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -0.2070 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -1.5058 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 0.0717 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 1.6282 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 1.2414 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 2.6419 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 2.6155 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.6963 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.9479 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 0.2020 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 0.4465 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -1.1463 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 2.2912 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 1.3852 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 2.1624 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -2.2116 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -0.5341 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -2.6968 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.8004 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.7861 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -2.1066 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -2.1007 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 1.4741 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -0.4074 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -1.5470 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -0.4150 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 8 22 1 0 22 23 1 0 22 3 1 0 20 7 1 0 20 11 1 0 1 24 1 0 1 25 1 0 2 26 1 0 4 27 1 0 7 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 14 40 1 0 17 41 1 0 18 42 1 0 19 43 1 0 19 44 1 0 21 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 23 49 1 0 23 50 1 0 23 51 1 0 M END