HMDB0298667 RDKit 3D DG(i-13:0/0:0/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R)) 105104 0 0 0 0 0 0 0 0999 V2000 -12.3950 3.5968 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2296 3.2338 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2804 2.2710 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4555 1.0612 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5642 0.4707 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9370 -0.7443 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6618 -0.9165 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6212 0.0616 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7694 0.3890 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4825 0.1415 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 -0.4715 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -1.7279 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 -2.0050 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -1.0625 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -1.6377 -1.8102 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0059 -1.9767 -2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -2.8316 -1.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6434 -3.2663 -2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -2.6197 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -1.5555 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -1.3350 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 -0.2472 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 0.9395 0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.4076 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 0.7045 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 0.1583 -1.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1706 -0.6081 -2.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 -0.7726 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -0.3429 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 0.0129 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 -0.0333 1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 0.4776 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -0.7023 3.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 -1.6486 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0878 -0.9649 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1141 -0.4911 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2328 0.2438 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8737 -0.6508 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 -0.2179 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2297 0.8637 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1889 2.2933 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 2.8999 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5957 3.1098 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4630 4.0947 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1333 2.6883 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9648 4.3265 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6910 4.2133 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5568 2.9330 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9877 2.6611 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3053 0.5070 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8856 1.2142 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2808 0.1836 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5817 -1.5888 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2980 -1.8872 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0912 -0.1638 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1566 1.0445 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2486 0.8542 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9075 0.4196 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4805 -0.6879 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 0.2877 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8536 -2.4536 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -2.9511 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -0.0356 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 -0.9976 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -0.7895 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8194 -1.4369 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -3.6430 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -4.2162 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -3.5836 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -2.5237 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -1.8864 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -0.5704 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -2.2844 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -1.0804 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.4387 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 1.3086 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.9722 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -1.1368 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.1169 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -1.7531 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 1.0664 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 1.1420 3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -1.3037 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 -0.4465 3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 -1.9577 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 -2.5593 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 -1.7343 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -0.1382 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6456 -1.3156 2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 0.2556 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 0.9726 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8648 0.7528 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0934 -1.6738 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0568 -0.9732 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9173 -0.1127 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4382 -1.1937 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4723 0.6848 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2155 0.6658 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0352 2.5681 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9853 4.0130 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 2.4769 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 2.8972 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0778 2.6822 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6937 3.0257 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3170 4.1539 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 6 16 66 1 0 17 67 1 1 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 25 75 1 0 25 76 1 0 26 77 1 6 27 78 1 0 28 79 1 0 28 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 42100 1 0 42101 1 0 42102 1 0 43103 1 0 43104 1 0 43105 1 0 M END