HMDB0007090 RDKit 3D DG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 113112 0 0 0 0 0 0 0 0999 V2000 -15.4075 2.9670 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2804 1.9258 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6121 0.7362 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7984 -0.4719 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3793 -0.5375 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4624 0.2723 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5153 -0.2827 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2662 -1.7140 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3674 -2.2053 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4156 -2.7821 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 -3.0259 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 -2.3225 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -1.3934 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -0.9093 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 0.5200 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 1.4696 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 1.4208 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 0.2311 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -0.1402 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.7033 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 1.1554 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -0.0317 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -0.5537 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.5766 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -1.7142 -0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3704 -2.8776 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -3.1441 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -1.5220 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -0.4260 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -0.2353 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -1.1018 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.9812 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 1.7697 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 1.2015 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 0.6933 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6447 -0.4576 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9107 -1.0254 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9176 -1.6183 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5861 -0.8527 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 0.3894 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9187 1.0015 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 2.2705 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8189 2.0453 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8460 1.0828 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4920 1.5236 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3070 2.5514 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0906 3.9260 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5725 2.9822 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3287 2.4294 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3606 1.7302 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7704 1.0429 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6858 0.4253 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3627 -1.2884 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9368 -0.8589 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3081 -0.0790 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0273 -1.5737 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5117 1.3883 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8595 0.3941 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.9144 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9962 -2.3505 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3310 -2.0704 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5474 -3.1351 -3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 -2.9234 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8247 -4.1588 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0710 -2.6501 -3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5766 -0.9119 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0185 -1.4917 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -1.1138 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5698 0.8385 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 2.5392 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 1.9490 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 2.2279 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -0.4640 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.0963 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 1.4928 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -0.0034 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.8365 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 1.7088 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -1.9914 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -2.6414 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -3.7775 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -2.4554 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -2.4711 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -1.3101 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 0.8415 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 1.6329 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 2.1824 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 2.7436 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 0.4576 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.0390 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 0.5521 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 1.5668 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 -0.2620 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -1.2742 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 -1.8350 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -0.2929 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5893 -2.6321 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7576 -1.9739 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 -1.5181 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0318 -0.6871 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1430 0.0977 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6428 1.1504 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5691 0.2568 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1350 1.2951 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 2.9428 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9865 2.8118 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2522 3.0460 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4189 1.6717 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4330 0.0669 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6656 1.0517 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3079 2.2748 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7973 1.9763 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9712 0.6471 -2.0857 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 2 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 16 70 1 0 17 71 1 0 17 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 25 79 1 1 26 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 45113 1 0 M END