HMDB0042622 RDKit 3D TG(14:0/20:3n6/22:4(7Z,10Z,13Z,16Z)) 165164 0 0 0 0 0 0 0 0999 V2000 7.2273 -6.0636 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -4.6888 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -4.2674 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -2.9441 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 -1.8970 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 -0.6160 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 0.4587 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 0.5283 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 0.8585 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 0.1524 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -1.1386 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -2.2423 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -2.9380 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -2.6621 2.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -3.8299 3.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -4.4602 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -4.0946 3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -5.3114 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -5.0257 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 -6.2672 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -6.7094 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -5.7480 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1813 -4.6292 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -6.1375 -1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -5.4202 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -4.1085 -3.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3159 -3.1721 -4.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 -1.9072 -3.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -0.7320 -4.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -0.7563 -5.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 0.4834 -3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.7876 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 1.0681 -2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 1.2914 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 1.6053 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 1.7886 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9924 0.5752 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2206 0.8070 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 1.9038 3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 1.5461 3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 2.6642 3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 2.3034 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 2.0985 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -4.2288 -2.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 -3.8195 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -3.3106 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -3.9845 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -4.1820 -3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -3.0652 -4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.8034 -3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -0.6090 -4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 0.6480 -3.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 0.9340 -2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 2.0551 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 3.1217 -3.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 4.4496 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 4.9172 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 4.2514 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 4.3581 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 4.9930 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 5.6445 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 5.0907 2.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 5.1542 3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 4.5266 3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 4.7345 4.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -5.9703 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 -6.4392 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -6.7244 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -4.6682 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -4.0166 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -4.1646 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -5.0577 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 -3.0302 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -2.6230 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 -2.1602 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -1.9232 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -0.6001 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.3574 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 1.4722 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 -0.2589 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 1.8171 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.5566 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -1.0087 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.3717 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -2.4931 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -3.7671 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -1.7686 3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.4317 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -4.2142 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -5.3409 4.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -3.2740 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 -3.8547 4.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -5.4995 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -6.1815 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -4.1507 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -4.8047 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 -6.2438 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -7.0927 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -7.7012 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -6.7559 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -5.1798 -2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -6.0330 -3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.5943 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -3.1403 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -3.5426 -5.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 0.3691 -3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 1.3437 -4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 1.6770 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -0.0625 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 1.9802 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 0.1811 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 2.0280 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 0.2763 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3845 2.5390 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6852 0.7465 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 2.6955 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3793 2.0684 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6914 -0.2353 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 0.2277 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2579 1.0738 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -0.1101 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5099 1.9586 4.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 2.8900 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 0.5992 3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 1.4052 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 3.6114 3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 2.8839 5.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 3.1138 4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 1.3821 4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 2.3212 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 1.0460 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 2.7897 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -4.8445 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 -3.0863 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -5.1749 -3.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -4.2115 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -2.9794 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -3.3085 -5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -1.9993 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -1.5945 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -0.3798 -4.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.7638 -5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 0.3076 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 1.3975 -4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.1843 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 2.1136 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 2.7731 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2397 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 5.1633 -4.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 5.9967 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 4.7251 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 3.1684 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 3.8913 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 4.9945 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 6.7635 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 5.6716 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 3.9954 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 5.5476 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 4.7364 4.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 6.2425 4.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 3.4754 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 5.1420 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 4.3072 5.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 5.8270 4.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 4.1561 4.3678 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 2 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 41 42 1 0 42 43 1 0 26 44 1 0 44 45 1 0 45 46 2 0 45 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 2 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 1 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 43132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 65165 1 0 M END