HMDB0071143 RDKit 3D TG(10:0/14:0/19:0) 140139 0 0 0 0 0 0 0 0999 V2000 -0.5166 6.8646 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 6.7757 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 7.8037 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 7.8610 3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 6.6304 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 6.1200 2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 4.9913 3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 3.7781 3.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 3.0085 2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 1.7501 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 1.9714 4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 2.5561 3.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 2.8141 4.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 3.2445 3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 4.4595 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 4.8062 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 3.7065 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 4.0013 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.7434 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 2.8211 -1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 1.5705 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 0.3263 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 0.2256 -2.4357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1103 0.7136 -2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.0664 -1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.2314 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -2.0462 -2.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -1.7768 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.2022 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -2.7443 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -3.1673 3.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.0129 3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -2.4095 4.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -2.9493 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -1.9513 6.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -2.6168 7.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -1.1041 -2.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -1.5538 -3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -0.7476 -4.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 -3.0118 -4.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -3.2440 -5.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -4.7397 -5.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -5.2061 -7.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -4.8065 -7.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -5.3324 -6.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -4.9303 -6.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -3.4557 -6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -3.1129 -6.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -3.6217 -5.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -3.0665 -4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 -3.6577 -3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 -3.1512 -2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 7.8067 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 5.9951 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 6.8929 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 5.7432 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 6.9069 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 8.8258 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 7.6374 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 8.0871 3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 8.7293 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 5.8612 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 6.8683 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 6.9527 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 5.8837 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7425 5.4070 4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 4.6547 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 3.1121 4.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 3.9879 4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 2.7014 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 3.6036 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 1.1764 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 1.1611 3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.9975 4.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 2.6411 4.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 3.5162 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.8501 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 3.6078 4.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 1.8564 4.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 2.3850 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 3.4495 4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 4.4086 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 5.3287 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 5.7474 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 5.0337 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 3.4641 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 2.7833 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 4.2563 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 4.8020 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.3783 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -0.1450 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 0.9060 -3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 0.6167 -3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 1.8219 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -2.6494 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -0.9703 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -1.2743 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -2.9411 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -2.0463 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -3.6632 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -3.9976 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -3.5733 4.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -1.6680 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -1.1391 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -1.5683 4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 -3.2133 4.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -3.0860 6.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 -3.9434 5.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -1.0485 6.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.6071 5.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -3.4925 8.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -3.0249 7.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.9458 8.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -3.4213 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -3.5484 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 -2.7266 -6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -2.8184 -5.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -5.0654 -5.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -5.2523 -5.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -6.3178 -7.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -4.8791 -8.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -3.7123 -7.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -5.2344 -8.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -4.9056 -5.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -6.4341 -6.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -5.3104 -5.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -5.4460 -7.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -3.0655 -7.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -2.9094 -5.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -3.6688 -7.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -2.0430 -7.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -3.2882 -6.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 -4.7310 -5.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -1.9649 -4.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -3.4216 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -3.3435 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -4.7702 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 -3.7323 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -2.0869 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -3.3283 -1.8001 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 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 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 23 37 1 0 37 38 1 0 38 39 2 0 38 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 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 18 88 1 0 18 89 1 0 22 90 1 0 22 91 1 0 23 92 1 6 24 93 1 0 24 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 36113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END