HMDB0112519 RDKit 3D PS(20:0/18:2(9Z,12Z)) 138137 0 0 0 0 0 0 0 0999 V2000 0.8877 -0.6020 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -0.8108 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 0.3426 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 1.6708 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 1.6773 2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 2.9961 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 3.2754 4.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 2.4675 5.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 1.0455 5.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.4240 5.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 1.0992 6.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.7855 5.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 1.5000 5.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 1.2860 4.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 -0.1577 4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.4509 3.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 -0.0643 2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.7138 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -0.3121 1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -1.8303 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -2.5035 0.1531 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0720 -2.4382 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -1.1010 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -0.7359 -3.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -1.6168 -3.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 0.7040 -3.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 0.9267 -4.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 2.3747 -4.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 2.5532 -5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.9560 -6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 4.9370 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 4.6020 -4.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 4.5958 -5.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 4.2303 -4.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 4.2054 -5.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.8324 -4.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 2.4611 -3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 1.3879 -4.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 0.0743 -3.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -1.0857 -4.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -0.9826 -5.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.8828 -5.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -2.0655 -4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -3.3619 -5.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -3.9338 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -4.0720 1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -5.6985 2.2502 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.0645 -6.6160 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -5.8007 2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -6.0738 3.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -6.5954 4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -6.8809 5.7439 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1560 -7.8372 5.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -5.6310 6.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -5.5440 5.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -4.5066 6.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -1.4017 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -0.8094 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 0.3723 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.7421 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -1.0012 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.4052 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 0.1357 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.4274 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 1.9663 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 0.8176 3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 1.5574 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 3.8340 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 4.3914 4.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 2.9976 6.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 2.6163 6.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 0.3963 5.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -0.6860 5.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 2.1865 6.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.6402 7.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -0.3075 5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 1.1675 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 1.2272 6.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 2.6029 5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 1.8646 5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 1.7014 3.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -0.4807 5.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -0.7558 4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 -1.5444 4.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 0.0806 4.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 -0.3268 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 1.0331 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -1.9892 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 -2.8909 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -3.0590 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 0.9488 -4.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 1.3990 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 0.2997 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 0.6461 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 2.6128 -5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 2.9819 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.8882 -6.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.2780 -5.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 4.2286 -6.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 4.0297 -7.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 4.8824 -4.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 5.9814 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 3.6365 -3.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 5.4391 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 5.5960 -5.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 3.8670 -6.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 5.0207 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 3.2292 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 5.2442 -5.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 3.5804 -5.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.8563 -4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 4.5542 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2303 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 2.4296 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.6658 -5.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 1.4156 -5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -0.0935 -3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 0.1739 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -2.0124 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 -1.1469 -5.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.1396 -6.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -1.8968 -6.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 0.0296 -4.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -0.8771 -5.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -1.9347 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -2.1545 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -3.1441 -6.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -3.8143 -5.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -4.0569 -4.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -4.6030 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -4.3167 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -5.1227 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -7.5306 4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -5.8642 4.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -7.2555 6.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -7.3078 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -8.5477 4.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -4.2465 7.5616 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 1 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 21 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 2 0 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 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 6 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 44129 1 0 45130 1 0 45131 1 0 49132 1 0 51133 1 0 51134 1 0 52135 1 1 53136 1 0 53137 1 0 56138 1 0 M END