HMDB0267987 RDKit 3D PA(18:2(9Z,11E)+=O(13)/i-18:0) 120119 0 0 0 0 0 0 0 0999 V2000 16.5942 0.4587 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3460 -0.3121 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2887 -0.0108 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0202 1.4647 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 1.8248 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6869 1.1794 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8105 1.0275 2.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3759 0.7014 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1992 0.1147 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9238 -0.3501 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 -0.9378 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 -1.1924 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -0.4905 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 1.0079 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 1.6970 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 1.4386 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 1.9200 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 1.6467 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 0.2236 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -0.5044 2.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -0.4198 0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -1.8114 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.1432 0.0715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2459 -1.8522 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.1699 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.8500 -3.8285 P 0 0 0 0 0 5 0 0 0 0 0 0 1.7841 -0.5967 -3.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -1.5521 -4.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -3.1108 -4.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -1.3651 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -1.9837 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -3.2362 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -1.2367 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -1.5322 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 -0.7921 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 -1.1659 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 -2.6127 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1788 -3.0847 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5605 -2.6147 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8919 -1.1935 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3920 -0.6362 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7670 0.8157 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2595 0.9724 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6890 2.4118 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1839 2.5066 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6891 1.9713 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2135 2.0727 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5817 1.4910 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6866 3.4943 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5193 -0.1373 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5978 0.7222 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6805 1.3832 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5627 -1.4005 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9987 0.0293 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4042 -0.6269 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7513 -0.3046 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7296 1.8391 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 1.9772 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2925 1.4928 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 2.9243 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0516 0.8076 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 0.0237 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6775 -0.2164 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7155 -1.2438 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 -0.9322 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 -2.3061 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -0.8432 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -0.6953 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 1.2251 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 1.3873 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 1.4003 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 2.8026 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 2.0421 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 0.3672 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 3.0420 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 1.5671 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 2.0479 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 2.2665 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -2.0794 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -2.4335 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -3.2342 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 -0.8139 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.5407 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -0.7516 -5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -3.0147 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 -0.1526 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -1.5093 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -2.6093 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 -1.0964 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 0.2896 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 -1.0152 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 -0.8273 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7346 -0.5711 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5357 -2.8971 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -3.2056 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 -3.0392 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 -4.2297 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1269 -3.2035 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0300 -2.8922 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8491 -0.5015 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0522 -1.2245 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9044 -1.1394 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3197 -0.8074 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2582 1.3753 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4247 1.2319 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7353 0.3708 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5352 0.6833 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2695 2.9146 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2967 2.9449 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5695 1.8622 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5353 3.5509 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2044 2.4763 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5094 0.8522 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6304 1.4006 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8016 0.7843 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6004 2.3216 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5296 0.9366 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0564 3.6600 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5777 3.5916 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9005 4.2185 0.3052 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 6 24 82 1 0 24 83 1 0 28 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 47114 1 0 48115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 49120 1 0 M END