HMDB0112892 RDKit 3D PS(24:0/18:4(6Z,9Z,12Z,15Z)) 146145 0 0 0 0 0 0 0 0999 V2000 -5.1551 0.2113 -8.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 0.6590 -6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 0.8023 -6.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 0.1402 -5.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.8733 -4.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -0.4405 -3.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -0.2102 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -0.3718 -2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -1.3456 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 -1.0954 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2269 0.0745 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 0.6434 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 1.8614 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 2.9506 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 3.7568 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 3.1322 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 2.3523 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.8177 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.4980 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 0.5840 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 0.1914 1.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6061 -1.1892 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -1.5402 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -2.8832 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -3.5375 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -3.6024 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -4.8033 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -4.6631 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 -3.7452 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -3.9976 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -2.9431 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -2.7757 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -1.6529 1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9689 -1.9771 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 -0.9874 2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 0.3241 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 1.4481 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0211 2.6101 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 3.9396 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 4.4371 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 4.1674 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 4.9056 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 4.9009 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 3.6229 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 2.8241 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 1.5805 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 0.7022 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.2351 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 0.0339 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -0.9435 3.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -1.3641 5.0589 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6521 -0.1303 5.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -1.9792 5.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -2.4854 5.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -3.5601 4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -4.5326 4.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5654 -5.0014 5.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -5.6755 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -6.8550 3.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -5.4732 2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1015 -0.8898 -8.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 0.6020 -8.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 0.6521 -8.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 1.7162 -6.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 0.0997 -5.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 1.5401 -7.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 0.3355 -5.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -1.7793 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -1.2295 -4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.2998 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 0.0844 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 0.6473 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.6853 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -2.3081 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 -1.9144 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2945 -0.2306 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 0.8594 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 -0.1034 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3061 2.1119 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 2.6639 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 3.6552 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 4.4037 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 4.5845 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 3.9808 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 2.5598 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 1.4461 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 2.9011 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.8811 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -1.4307 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.8615 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.9879 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -3.9926 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -5.5919 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -5.3134 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -5.6993 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -4.4653 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -2.6951 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -4.0498 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -3.8625 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -5.0203 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -1.9979 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -3.2776 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -3.6860 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -2.5240 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -1.6331 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -0.7314 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 -3.0232 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 -2.1308 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -0.9071 3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8569 -1.5447 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9063 0.8246 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 0.2517 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 1.7070 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 1.1515 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8020 2.6585 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 2.1958 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 4.6066 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 4.4761 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 5.5858 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 4.1842 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.0889 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 4.5865 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 4.5125 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 5.9609 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 5.6206 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 5.4753 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 3.0261 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 3.8828 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 2.6253 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 3.4685 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 1.8238 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.0043 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.2355 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.1235 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -0.2015 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.5556 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 1.0808 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 0.9941 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -0.3526 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -2.8776 5.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -4.1601 4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -3.2420 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -4.0724 4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.2987 6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -5.1102 6.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -6.1130 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 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 45 46 1 0 46 47 1 0 47 48 1 0 21 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 21 88 1 1 22 89 1 0 22 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 53140 1 0 55141 1 0 55142 1 0 56143 1 6 57144 1 0 57145 1 0 60146 1 0 M END