HMDB0051498 RDKit 3D TG(22:1(13Z)/22:0/20:3n6) 195194 0 0 0 0 0 0 0 0999 V2000 6.7658 -2.0794 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 -3.3877 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7279 -3.9381 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -4.1694 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -4.7172 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -5.9650 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -7.1002 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -7.3265 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -7.8769 4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -7.4089 5.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -6.1527 5.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -6.4625 5.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -6.2755 5.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -5.7038 4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -4.4466 4.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -3.9020 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -2.6609 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -3.0120 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.8637 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -1.3456 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -0.1690 1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -2.1333 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -1.8536 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 -0.9272 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8278 -0.8847 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -0.4263 -2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 -0.3661 -3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 -0.7166 -4.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 0.0835 -4.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 1.5619 -5.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 1.8887 -6.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 3.3823 -6.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 3.9981 -5.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 3.3440 -4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 3.9133 -3.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 3.6596 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 2.3077 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.5105 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 1.0841 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 0.2096 -2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.0033 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.6979 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -3.0044 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -3.9391 -2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -5.2372 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -5.1430 -1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -4.5352 -2.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -5.3616 -4.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -4.7009 -5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 0.3282 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 0.7628 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6280 -0.1151 1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 1.9149 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 3.1029 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 4.0960 3.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 5.3727 3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 6.4277 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 6.2152 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 5.9876 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 7.2037 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 6.9855 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 6.9318 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 6.6487 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 6.6190 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 6.3163 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 5.0477 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 4.3991 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 3.0535 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 1.8826 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 1.8762 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.4635 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 0.4907 -2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 1.4985 -3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -2.1624 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 -1.3529 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -1.6578 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 -3.3484 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 -4.1244 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3274 -3.2146 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -4.8767 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -4.8487 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 -3.1980 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 -4.7438 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 -3.9473 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3215 -5.9391 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -8.0202 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -8.1766 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 -6.5235 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 -8.8280 4.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -7.9113 6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -5.5733 4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -5.5180 5.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -6.9015 6.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -6.5514 5.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -6.4307 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -5.4839 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -4.7942 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -3.7314 4.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -4.6554 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -3.6393 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 -2.4258 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -1.8194 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -3.3652 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.8990 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -2.1212 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -1.0384 4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -1.3965 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 -2.8260 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 -1.4557 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 -1.9503 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 -0.2834 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -0.3497 -4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.3740 -5.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 1.9243 -5.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 2.1240 -4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 1.3116 -6.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 1.5545 -7.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 3.5430 -7.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 3.8255 -6.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 5.0683 -5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 3.9721 -4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 3.6093 -5.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 2.2676 -4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 5.0507 -3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 3.6757 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 4.2230 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 4.2778 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.6714 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 2.4371 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 2.0424 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 0.5305 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 0.6652 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.0307 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 0.6250 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -1.5088 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.1134 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.9257 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -3.5124 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -2.7780 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -3.4815 -3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -4.1889 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -5.7487 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.9105 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -4.6236 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -6.1945 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -4.6172 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -3.4890 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -5.3791 -4.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -6.3728 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -5.4758 -5.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -4.0174 -5.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -4.0631 -4.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 2.3058 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 1.5809 3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 2.7354 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 3.4192 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 3.4998 4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 4.1823 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 5.2253 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 5.8452 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 7.4584 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 6.5634 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 7.2127 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 5.4608 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 5.0751 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 6.0198 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 8.1323 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 7.3285 2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 7.8347 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 6.0546 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 6.2124 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 7.9443 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 7.5140 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 5.7617 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 6.0241 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 7.6767 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 6.5764 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 7.1584 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 4.3233 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 5.2960 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 5.0443 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 4.3763 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 3.2293 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 2.7899 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 1.4818 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 0.9963 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 2.4832 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 2.1112 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 0.3466 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -0.2309 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -0.5322 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 0.6238 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 2.2280 -3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 2.1133 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 0.9967 -4.0013 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 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 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 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 2 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 24 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 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 70 71 1 0 71 72 1 0 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 1 25110 1 0 25111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 66179 1 0 66180 1 0 67181 1 0 67182 1 0 68183 1 0 68184 1 0 69185 1 0 69186 1 0 70187 1 0 70188 1 0 71189 1 0 71190 1 0 72191 1 0 72192 1 0 73193 1 0 73194 1 0 73195 1 0 M END