HMDB0068091 RDKit 3D TG(i-22:0/i-19:0/10:0) 164163 0 0 0 0 0 0 0 0999 V2000 -7.4324 7.1185 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3330 8.1158 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 7.7854 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 6.5869 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 5.2647 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 4.8632 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 3.5069 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 2.9360 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 1.5899 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 0.9646 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0739 1.2723 2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 0.0228 2.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -0.6964 3.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 -1.6082 3.3355 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8831 -2.5232 4.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -3.4637 4.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -4.3945 4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -4.4195 6.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -5.3782 4.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -6.0069 5.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -4.9626 6.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -4.3681 5.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -3.3671 6.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -2.7210 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -1.7875 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -1.1053 6.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -2.0987 5.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 -1.6029 5.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 -0.6126 4.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -0.8186 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 0.3308 2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 0.3008 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 0.3605 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -0.6014 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -0.1779 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 1.1323 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.3575 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 2.8195 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 1.1502 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 -0.9666 3.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -1.0784 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -1.8465 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -0.3215 2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.5901 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -1.9939 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -2.0620 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -3.4405 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -3.3257 -2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -4.5923 -3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -4.6206 -4.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -4.3009 -5.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -2.9362 -5.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.7155 -7.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.3488 -7.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.2343 -7.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.1284 -7.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.4641 -8.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 2.8652 -8.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 3.2700 -9.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 3.8095 -7.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 6.5545 -3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4566 6.4826 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4326 7.6656 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 9.0573 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 8.4636 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 7.7993 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 8.6653 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 6.7098 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 6.5162 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 4.5038 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 5.0781 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 5.5492 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 4.7863 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 3.6431 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 2.8366 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 3.6122 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 2.8984 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.9505 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8707 1.6935 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1412 -1.3393 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -0.0756 4.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -2.2678 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -2.9973 4.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -1.9331 5.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -6.1617 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -4.8282 3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -6.8617 5.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -6.3642 6.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -4.1569 6.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -5.4609 7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -5.2103 5.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -3.8876 4.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -2.5012 6.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -3.7532 7.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -2.1663 4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -3.5472 5.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -2.3987 7.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -0.9789 6.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -0.3809 6.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -0.4471 5.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -2.7301 4.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -2.8254 6.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 -1.2839 6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 -2.5333 5.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 0.3915 4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -0.4480 4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -1.8007 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.8530 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 1.3113 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 0.2662 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1394 -0.6399 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 1.0994 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 0.3833 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.4194 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 -1.6221 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 -0.8087 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -1.0105 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -0.1670 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.2992 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 1.9878 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 0.7613 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 3.1899 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 2.8885 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 3.4953 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.1831 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 1.9075 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 1.4001 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 0.7627 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -0.6339 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -0.3758 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.1472 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -2.7154 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -2.2009 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -1.3072 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.7663 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -4.1310 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -3.7368 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -3.0349 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -2.5259 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -5.0744 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -5.4013 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -4.0487 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -5.7258 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -5.0873 -5.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -4.4326 -6.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -2.7100 -5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -2.2169 -5.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -3.4664 -7.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -2.7691 -7.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -1.1472 -8.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -1.3229 -6.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.2723 -7.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -0.3727 -5.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 1.1231 -6.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 1.9183 -6.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 1.5530 -9.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 0.7299 -8.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 2.8222 -7.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 4.3818 -9.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 3.0500 -10.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 2.7030 -9.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 3.4524 -8.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 4.8581 -8.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 3.7688 -6.7048 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 2 0 10 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 2 0 17 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 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 14 40 1 0 40 41 1 0 41 42 2 0 41 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 58 59 1 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 13 80 1 0 13 81 1 0 14 82 1 6 15 83 1 0 15 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 38122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 39127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END