HMDB0109672 RDKit 3D TG(i-19:0/12:0/i-13:0) 143142 0 0 0 0 0 0 0 0999 V2000 0.0082 -7.1374 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -5.9150 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -5.9434 -4.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -4.8725 -5.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -4.5883 -5.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -4.1653 -4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -2.8949 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -2.5447 -2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -1.2654 -2.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.9615 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 0.2756 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 1.5206 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 1.4683 -2.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 2.7750 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 3.8995 -1.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6211 4.8470 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 4.2532 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 5.0164 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 6.2569 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 4.5402 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 3.1337 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 2.0258 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 1.7961 -2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.8432 -3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 2.5296 -4.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 2.4562 -5.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 1.5761 -4.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 0.0887 -4.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 -0.6958 -4.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -0.5795 -2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0091 -1.0489 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -0.8804 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.3402 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -1.1046 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7403 -1.5325 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -1.2749 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -3.0257 3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 4.7141 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 5.1286 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 4.4479 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 3.2020 1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 5.1117 2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 4.1669 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 3.9744 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 3.0846 4.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 1.6906 4.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.7883 4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -0.5872 4.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -1.4800 5.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.8813 5.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -3.7236 6.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -3.1721 8.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -5.1850 6.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -7.9817 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -7.4676 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -6.8658 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 -6.0016 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -5.0099 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -6.9812 -4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -5.9937 -3.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -3.8952 -4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -4.9311 -5.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -5.5099 -6.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -3.8353 -6.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -3.8477 -5.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -4.9037 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -2.1152 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -3.1342 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -2.4047 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -3.3665 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.4633 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -1.5472 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.8022 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 -0.8893 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 0.3440 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 0.1678 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 3.7056 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 5.5953 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 5.4395 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 4.9617 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 5.1292 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 2.9807 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 3.0308 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 2.0114 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 1.0767 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 1.4418 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 0.8639 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 3.8844 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 2.8351 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 1.6130 -5.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 3.3443 -5.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 3.5375 -5.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 2.4507 -6.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 1.8033 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 1.8207 -5.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -0.1202 -5.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.2712 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -0.3176 -5.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 -1.7643 -4.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 0.4639 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -1.1958 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 -2.1637 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -0.6475 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 0.1660 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 -1.5479 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 -2.4304 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -0.7831 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 -0.0115 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 -1.6552 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -1.0013 3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0107 -2.2314 4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 -0.5992 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -0.8482 5.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 -3.3464 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -3.2395 3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 -3.6150 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 4.0970 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 5.5879 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 6.0716 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 5.2721 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 4.7028 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 3.2107 3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 4.9741 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 3.4944 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 2.9614 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.4966 5.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 1.7204 4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 1.2315 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 1.2296 5.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 0.7161 4.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.5443 5.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -0.9830 3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -1.0865 6.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -1.5209 5.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -3.3631 4.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -2.9064 6.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -3.6542 6.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -3.9201 8.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -2.2490 8.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -3.0097 8.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -5.6525 7.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -5.7591 5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.3329 6.3987 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 2 0 12 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 1 0 25 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 35 37 1 0 15 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 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 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 15 77 1 6 16 78 1 0 16 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 36111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END