HMDB0299876 RDKit 3D DG(18:1(12Z)-O(9S,10R)/i-19:0/0:0) 120120 0 0 0 0 0 0 0 0999 V2000 15.0557 -0.4446 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4934 -1.2079 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3605 -2.0838 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0357 -1.6370 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6240 -0.8437 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 0.5645 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9798 1.4818 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 1.1598 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 1.5710 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 2.9768 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 2.4358 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 2.8501 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 1.8473 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 0.7354 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 -0.2355 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 0.4324 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -0.6011 -2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.2611 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.3470 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -0.8767 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 0.9851 -1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 1.8724 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 1.6534 -0.9970 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3379 2.7519 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 2.5610 -0.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 0.3983 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -0.4215 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -0.0142 -2.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -1.7405 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -1.9163 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -0.9387 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -1.0543 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -0.1287 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -0.2670 2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9884 -1.5799 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2688 -2.2190 2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 -2.6284 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -3.2978 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0352 -2.4590 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1455 -1.1564 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2777 -1.3639 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3672 -0.0319 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5619 0.7455 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6872 2.0833 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4534 2.9087 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8716 2.7858 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1506 -0.7520 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6094 -0.6855 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0308 0.6567 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3084 -1.8414 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2084 -0.4246 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6915 -2.8419 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2172 -2.8194 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5182 -1.1442 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3864 -2.6175 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1320 -1.3494 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5440 -1.0183 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9866 0.9728 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3199 2.5276 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2934 0.2008 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1809 1.9066 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0087 0.9455 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 2.4114 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 3.4808 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 3.6240 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 1.4740 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 2.4227 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 0.1206 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 1.0867 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -1.0530 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -0.6561 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 0.8803 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 1.2450 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.0327 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -1.3283 -3.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -1.9115 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -1.9871 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 2.9328 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 1.7735 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 1.8058 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.7067 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 3.7090 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 2.9743 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -2.4971 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 -1.8530 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -1.8091 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -2.9785 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 0.0777 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -1.1293 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -2.1031 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -0.8484 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 0.9383 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 0.0259 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 0.4411 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 0.2052 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -2.3664 2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 -1.4844 4.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4429 -3.0319 3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0741 -1.4562 3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 -3.4047 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4263 -1.8362 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9492 -3.5744 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9253 -4.2383 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1229 -2.2470 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9549 -3.0429 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3771 -0.4306 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1289 -0.7188 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4967 -2.0165 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2449 -1.8908 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4734 0.6089 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3735 -0.1367 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4940 0.1596 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3747 1.0061 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8778 1.8871 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8054 2.5449 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7805 3.9644 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8832 2.8843 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5172 3.4662 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5953 2.0658 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3722 3.3796 -1.7068 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 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 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 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 11 9 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 22 78 1 0 22 79 1 0 23 80 1 6 24 81 1 0 24 82 1 0 25 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 45115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 46120 1 0 M END