HMDB0066608 RDKit 3D TG(i-21:0/i-17:0/22:0) 191190 0 0 0 0 0 0 0 0999 V2000 7.1887 1.1424 -3.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 1.0855 -4.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 1.3721 -3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 1.2385 -4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 1.4936 -3.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 1.2478 -3.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 1.4695 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 1.1038 -3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 1.2354 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 2.6008 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.4826 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 3.7937 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 3.6270 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 3.2354 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 2.8950 2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3008 1.5488 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 0.4822 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 -0.8834 2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5260 -1.7756 2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 -3.1217 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -3.9137 2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -5.0669 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -5.1340 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -6.1322 2.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -7.1476 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -6.4783 1.3001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8139 -6.9291 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -7.0195 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -7.1306 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -7.1503 -2.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -7.2162 -3.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -6.7290 -4.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -5.3087 -4.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -4.2233 -4.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -4.0529 -4.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -3.8362 -2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -2.5003 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -2.6724 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -1.7411 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -0.9861 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -0.3079 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.5486 2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 1.9074 2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.0477 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 3.4814 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 4.4816 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 5.8991 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 6.0712 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 7.5150 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 5.7166 -1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -6.2353 2.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.9985 2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -4.0497 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -4.5798 3.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -3.0801 3.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -2.7405 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -1.2930 4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -0.8691 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.5926 3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 1.2034 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 2.6345 2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 3.3322 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 4.7763 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 5.7312 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7628 5.7030 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 4.5537 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0682 4.7158 -2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.7709 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8461 5.9465 -3.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 1.6297 -4.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 1.7094 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 0.1157 -3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 0.1817 -5.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 1.9533 -5.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 0.5993 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 2.3938 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 2.0400 -4.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.2347 -4.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 0.8374 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 2.5304 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 2.1119 -4.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 0.2843 -4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 0.9510 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 2.5669 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 0.0679 -3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 1.7479 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 0.8549 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 0.5053 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 3.2345 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 3.0751 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 1.7767 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 2.0143 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 4.4086 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 4.3713 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 4.6042 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 2.8766 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 4.1697 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 2.5176 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3548 2.7326 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4795 3.6688 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2405 1.3804 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5069 1.5172 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 0.4145 3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 0.7337 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5297 -0.9487 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5642 -1.2222 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -1.2529 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -1.8991 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3241 -3.6831 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -3.0815 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -3.2171 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -4.2815 3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 -8.0171 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -7.3958 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -5.4041 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -6.4405 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -8.0109 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -8.3152 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -6.7715 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -7.0045 -5.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -7.4207 -4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -5.0922 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -5.1727 -5.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -3.2538 -4.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -4.2080 -5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -3.1116 -4.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -4.8141 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -4.6212 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -3.7959 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.6605 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -2.4980 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -3.7060 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -3.0316 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 -0.9282 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -2.2889 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -0.2170 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -1.6131 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -1.0963 2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.3182 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.6987 3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -0.0225 3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 2.3526 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 2.6430 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 1.8779 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.3784 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 3.6990 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 3.5037 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 4.4882 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 4.2406 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 6.5670 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 6.1242 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 5.4717 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 7.6550 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 8.1763 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 7.8292 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 6.5453 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 4.8626 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 5.4803 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -5.0943 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -4.7089 4.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -2.5661 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.9626 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -3.3987 4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -2.9927 5.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.6792 4.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -1.1076 5.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.4198 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -1.0794 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 0.6743 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 1.1881 3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 0.6981 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 1.0505 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 3.1923 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 2.7476 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 2.8337 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 3.1154 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 5.1688 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 4.8530 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 6.8168 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 5.8146 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 5.8243 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 6.6476 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 4.5970 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 3.5852 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 3.8533 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1299 4.3946 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6820 5.8250 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1227 4.2020 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 6.7927 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 5.8034 -4.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 6.1532 -3.4862 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 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 27 28 1 0 28 29 1 0 29 30 2 0 29 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 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 26 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 25113 1 0 25114 1 0 26115 1 6 27116 1 0 27117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 1 0 50156 1 0 50157 1 0 50158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END