HMDB0068927 RDKit 3D TG(22:0/18:0/i-13:0) 170169 0 0 0 0 0 0 0 0999 V2000 2.5659 4.5676 -2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 5.5638 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 6.8923 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 7.9311 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 7.6828 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 7.5656 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 6.4924 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 6.4119 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 6.0635 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 4.7268 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 4.3983 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 5.2166 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 4.7236 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 5.4529 3.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 4.9154 4.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 5.0535 3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 4.5042 4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 2.9948 4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 2.5011 4.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 1.0826 5.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 0.2761 6.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.0513 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.7569 5.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -1.0749 6.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -1.4330 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -1.7988 5.8386 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0209 -2.0346 6.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -2.2010 5.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -2.4471 5.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -2.5606 6.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -2.5682 3.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 -3.9370 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -4.3045 2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 -5.6038 2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -5.8611 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -5.6684 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -6.1487 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -5.9437 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9776 -6.7033 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3158 -6.4615 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7098 -5.0101 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3612 -7.0794 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 -0.7253 4.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -0.9316 3.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -2.1088 3.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 0.1388 2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -0.3407 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -0.8426 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -1.3583 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 -0.3238 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.0214 -2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -0.1425 -4.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.8432 -5.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -2.0742 -5.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 -2.8384 -6.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -3.2555 -6.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -4.0955 -5.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -4.5601 -5.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -3.4346 -5.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 -3.9729 -6.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 -2.8564 -6.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 -3.4722 -6.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 4.2556 -3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 4.9596 -3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 3.6574 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 5.1654 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 5.6964 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 6.7225 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 7.2425 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 8.1730 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 8.9191 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 8.5308 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 6.7827 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 7.6039 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 8.5962 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 6.9286 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 5.5606 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 7.4198 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 5.7297 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 6.1976 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 6.8737 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 3.9730 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 4.5252 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 3.3190 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 4.3849 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 6.2840 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 5.0124 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 3.6408 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.9319 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 5.3252 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 6.5387 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 3.8282 4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 5.4709 5.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 4.6419 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 6.1463 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0993 5.0620 4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 4.5329 3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 2.9758 5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 2.5363 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 2.7865 4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 3.1165 5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 1.0034 5.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.5024 4.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 0.6912 7.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -0.7561 6.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.6163 7.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.3107 7.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -2.7615 5.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 -1.1982 6.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -2.9531 6.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7802 -2.3937 3.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -1.8197 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 -4.6711 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -3.8928 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -3.4762 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -4.3751 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -5.9526 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -6.4291 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -5.3870 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -6.9773 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -4.5778 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -6.2384 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 -7.2321 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -5.4919 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 -6.0378 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 -4.8428 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 -6.5142 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 -7.7989 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0660 -6.9971 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7779 -4.6777 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7238 -4.9217 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0599 -4.3578 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1423 -6.5378 -3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7190 -8.1214 -3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 -7.0717 -3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 0.4911 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.0219 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 0.4391 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -1.1819 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -1.6554 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -0.0374 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -1.6177 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.3055 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.0886 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 0.5017 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -1.3455 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -1.9120 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 0.8319 -4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 0.1028 -4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -1.0129 -5.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -0.1137 -6.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -1.7371 -5.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -2.7738 -4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -3.7572 -6.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.2866 -7.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -2.3191 -7.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -3.8490 -7.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -5.0306 -5.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -3.6380 -4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -5.1275 -4.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -5.2549 -6.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -2.8839 -6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -2.7173 -5.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -4.6629 -6.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -4.4970 -5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -2.2145 -6.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1816 -2.2014 -5.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 -3.3490 -5.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -4.5587 -6.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.9371 -6.7991 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 40 42 1 0 26 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 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 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 0 25107 1 0 26108 1 6 27109 1 0 27110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 41130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 42135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END