HMDB0068206 RDKit 3D TG(i-22:0/8:0/i-20:0) 161160 0 0 0 0 0 0 0 0999 V2000 -2.3666 7.5783 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 7.4059 -3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 6.0507 -4.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 5.4067 -4.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 5.1181 -3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 6.1666 -2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 5.5958 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 4.8557 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 4.9825 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 4.0317 0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 3.3312 1.5969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8018 1.8548 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 1.0779 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.7058 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 1.2370 2.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -0.2394 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -0.6033 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -1.2081 3.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -2.4163 3.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.6387 2.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -4.7045 3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -6.0538 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -6.1302 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.7233 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -5.6005 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -5.1898 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -4.8864 -3.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -4.5333 -4.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -4.0958 -5.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -2.7881 -5.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.1982 -6.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -0.8515 -6.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -0.9736 -5.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 0.3961 -5.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 0.3312 -4.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 1.1860 -6.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 3.6844 3.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 2.8426 3.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.7128 3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 3.3609 3.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.7509 4.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 0.3571 4.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -0.7351 5.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -1.0729 5.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -0.0351 6.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -0.6444 6.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 0.3408 6.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 1.6076 5.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0941 1.5080 4.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4053 0.8333 4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8355 0.8055 2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 0.1172 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2959 0.1249 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2113 -0.5556 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5554 -0.5567 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 -1.1994 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -0.6826 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -0.7492 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 0.7548 -3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 8.3821 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 6.6161 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 7.9016 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 8.1547 -4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 7.7611 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 6.0493 -5.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 5.3334 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 4.4039 -4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 5.9560 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 4.3904 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 4.3910 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 6.9630 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 6.6634 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 6.4699 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 4.9860 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 3.6633 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 1.7415 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 1.4970 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -1.1026 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 0.2615 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 -1.2279 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 0.3383 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 -1.4007 3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -0.4333 4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.2106 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -2.7505 4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -3.3399 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -3.9609 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -4.7820 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -4.2815 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -6.6368 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -6.6708 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -7.1693 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -5.4944 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -4.9124 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -6.6854 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -6.6422 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -4.9710 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -4.3211 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -6.0263 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -5.8456 -3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -4.1476 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -5.4056 -4.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 -3.7104 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 -3.9310 -6.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 -4.8286 -6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -2.9331 -4.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -2.0392 -4.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -1.9907 -7.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -2.8907 -7.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -0.4197 -7.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -0.1641 -6.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -1.3326 -4.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.6646 -6.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.9510 -4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 1.0727 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.6640 -4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 0.5240 -5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 2.2139 -6.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 1.3949 -7.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 0.6273 -7.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 4.7219 3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 3.7795 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 2.0782 5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 1.9219 5.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.2198 3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.2734 4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -0.6619 6.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -1.7281 5.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -1.5113 4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -1.9791 6.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 0.4420 6.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.7840 5.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -1.0572 5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 -1.5027 6.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 0.6250 7.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 -0.1429 6.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 2.2006 6.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 2.2236 6.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 1.0978 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 2.5708 4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3405 -0.2168 4.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 1.3453 4.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8319 0.3643 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9289 1.8727 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 0.6718 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7079 -0.9536 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2656 -0.3799 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3869 1.1577 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -1.5697 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 0.1062 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5419 -1.1133 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8297 0.4815 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 -2.2982 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 -1.2496 -3.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -1.2726 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 0.2467 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -1.1196 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -1.5168 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9257 0.9885 -3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 0.8934 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 1.4810 -2.3632 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 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 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 34 36 1 0 11 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 11 75 1 6 12 76 1 0 12 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 35115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END