HMDB0069887 RDKit 3D TG(a-25:0/a-17:0/21:0)[rac] 200199 0 0 0 0 0 0 0 0999 V2000 -1.3400 0.0803 -4.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.4250 -3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -0.6075 -2.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -0.3241 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -1.3009 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -0.9908 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -1.9093 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -1.4926 2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3269 3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -2.2388 2.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 -0.7703 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 -0.7039 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 0.6327 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0249 1.7053 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 2.1439 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 2.6689 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 2.9241 3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 3.5364 4.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 4.8764 4.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 6.0616 4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 6.1127 2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 6.8067 2.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 5.5549 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 5.6454 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 4.6470 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9793 4.4044 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 3.1417 -2.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 2.8594 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 3.7989 -4.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 1.5528 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 1.2080 -4.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -0.1498 -5.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -1.1790 -4.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.6103 -5.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -2.9594 -5.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -4.3708 -5.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -5.3634 -4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -5.1544 -3.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -5.2815 -3.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -4.9881 -2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -5.8795 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -5.3186 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -6.1130 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -5.4886 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -5.3490 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -4.7267 2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 -4.5728 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4192 -5.8928 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8631 -5.5955 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5983 -6.8653 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6105 -7.8340 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9820 -7.5267 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0076 -6.6153 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 4.7826 -0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 3.9385 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.9071 0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 4.2669 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 4.8206 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 5.3108 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 4.4185 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 3.2592 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 2.3833 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 1.6886 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 0.7280 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 0.0384 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 0.7095 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 1.8607 2.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 2.2818 3.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.6654 4.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 3.0540 5.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 3.8400 3.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 4.0482 4.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 0.5214 -5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 0.4239 -5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -1.0418 -4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 1.4582 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.4032 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -0.7056 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -1.5889 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -0.5444 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.7231 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -2.3299 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -1.3164 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 0.0461 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -1.1100 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.9637 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -1.7689 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -1.6656 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -0.4138 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -2.1677 4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -3.4009 3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -2.5871 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -2.8494 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 -0.1602 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.6005 4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -1.1648 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6469 -1.4111 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6786 0.5207 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.0763 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 2.6092 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 1.4708 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.4979 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 3.0795 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 1.9875 3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 3.6565 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 3.3246 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 1.8299 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 2.8236 5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 3.4995 4.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 5.1295 5.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 4.7856 4.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 7.0279 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 6.1085 4.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 5.4203 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 6.6887 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 3.6597 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 5.2310 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 4.4683 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 0.7608 -3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 1.4314 -5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 1.9968 -5.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 1.1376 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -0.0962 -6.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -0.3365 -5.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -1.0008 -4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.1271 -3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -3.2888 -4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -2.6519 -5.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -2.6351 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -2.3253 -6.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.5306 -6.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -4.5854 -6.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -6.3730 -5.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -5.3302 -4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -4.2274 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -5.9897 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -6.3610 -4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -4.6537 -4.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -3.9313 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 -5.0008 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -5.9587 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -6.9219 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -4.2460 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -5.2936 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -6.1123 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 -7.1373 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -6.1439 2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -4.4948 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -6.3578 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -4.6664 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -5.3362 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -3.6998 3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 -4.0172 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -3.9298 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 -6.6119 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -6.2522 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4007 -5.0841 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 -4.9180 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6426 -6.6182 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9781 -7.2997 3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 -8.2119 2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2975 -8.6519 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9278 -7.7990 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -8.4620 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9978 -7.2770 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8869 -5.9394 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 -6.0215 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 4.9406 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 3.3329 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 4.0874 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 5.7153 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 6.2526 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 5.7671 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 5.0313 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 4.0163 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 3.6629 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 2.6730 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 2.9909 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 1.5819 -2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 2.2974 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 1.0044 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 1.2300 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -0.0514 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -0.8390 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 -0.5202 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.0891 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.0165 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 2.7549 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 1.6614 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 3.0796 3.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.3498 4.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 1.7658 4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 3.6882 6.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 2.1348 6.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 3.6377 5.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 4.7295 3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 3.7806 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 3.0717 4.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 4.3833 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 4.7887 5.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 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 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 25 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 24114 1 0 24115 1 0 25116 1 1 26117 1 0 26118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 51160 1 0 51161 1 0 51162 1 0 52163 1 0 52164 1 0 53165 1 0 53166 1 0 53167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 70193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END