HMDB0116346 RDKit 3D CDP-DG(i-22:0/i-22:0) 181182 0 0 0 0 0 0 0 0999 V2000 2.8354 3.5396 -3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 4.3644 -2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 4.7036 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 3.8377 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 2.4732 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 2.1904 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 0.6879 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.1425 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -1.1064 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -0.8526 3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.7172 4.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -1.2706 4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 0.0786 4.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 0.3734 5.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 1.6812 5.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 2.9420 4.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 3.1413 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 4.5195 2.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 4.8552 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 4.4086 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 4.6696 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 4.1673 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 4.9186 -2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 2.9201 -1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 2.3881 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 1.0098 -3.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6553 0.2413 -3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -0.4805 -3.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.2370 -4.1803 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.4260 -2.2352 -3.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -0.0171 -4.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 -1.9866 -5.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 -3.2453 -6.1411 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.9828 -3.2461 -5.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -3.0288 -7.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 -4.7340 -5.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -5.1894 -4.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -6.5223 -4.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0673 -6.3163 -4.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -7.4300 -3.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8978 -7.2185 -3.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -7.6506 -2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -7.4313 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -6.7746 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -6.5314 -2.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -6.3558 -4.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -6.5817 -4.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -6.1594 -5.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -7.5715 -2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -8.8817 -2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -7.0281 -2.9346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0092 -5.9128 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 0.0947 -2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.5661 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.2556 -3.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -1.5828 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -1.8746 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -2.7492 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -2.0840 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -2.5859 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.1288 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 -0.9149 2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.4296 3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 0.8774 4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 2.2319 4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 3.3467 3.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 3.2609 3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 4.3224 3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 3.8304 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 2.6879 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 1.9496 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 0.8097 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.0068 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 0.5084 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 -0.6300 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 0.7403 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 4.0729 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 2.5578 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 3.4680 -3.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 5.3549 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 4.0339 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 4.9096 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 5.7065 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 4.5356 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 4.0379 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 1.7670 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 2.2386 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 2.2889 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 2.8589 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 0.2990 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 0.6631 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 0.3981 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 0.7948 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -1.9745 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -1.2501 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -0.8168 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.1285 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -1.8528 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -2.7598 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -1.9796 5.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.6571 3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.9412 4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 0.1247 6.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -0.0283 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.3973 5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 1.4928 5.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 1.8776 6.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.4234 4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 3.6917 5.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 2.2973 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 3.1377 3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 4.8069 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 5.1844 3.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 5.9996 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 4.6702 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 3.3474 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5554 4.8895 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 4.7359 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 5.8387 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 3.0429 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 2.6715 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 1.1274 -4.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 -0.5194 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.9076 -4.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.4362 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -2.4177 -8.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -5.4424 -4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -4.4936 -3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 -7.2366 -5.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -8.3294 -4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -8.1651 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -7.7895 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 -7.1459 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -5.7332 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -6.9009 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -9.4503 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -7.7914 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -6.1464 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.5123 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -1.4822 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -1.0091 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -2.5113 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 -2.8482 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -3.7753 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -1.0656 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.8793 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -2.7891 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 -3.7033 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 -2.9408 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -2.6474 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -1.2980 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -0.8054 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 0.8933 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 1.1467 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 0.2180 4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 0.4818 5.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 2.1493 5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 2.7149 4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 4.2714 4.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 3.6627 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 3.2469 4.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 2.3195 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 4.7359 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 5.1562 3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 3.4672 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 4.7376 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 2.1586 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 3.2710 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 2.5756 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 1.5888 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 1.1825 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 0.1146 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -0.4665 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -0.9453 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 1.3461 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -0.1650 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 -1.3037 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 -1.1321 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 1.2621 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -0.2489 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 1.3172 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 29 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 33 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 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 40 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 26 53 1 0 53 54 1 0 54 55 2 0 54 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 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 51 38 1 0 47 41 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 3 83 1 0 4 84 1 0 4 85 1 0 5 86 1 0 5 87 1 0 6 88 1 0 6 89 1 0 7 90 1 0 7 91 1 0 8 92 1 0 8 93 1 0 9 94 1 0 9 95 1 0 10 96 1 0 10 97 1 0 11 98 1 0 11 99 1 0 12100 1 0 12101 1 0 13102 1 0 13103 1 0 14104 1 0 14105 1 0 15106 1 0 15107 1 0 16108 1 0 16109 1 0 17110 1 0 17111 1 0 18112 1 0 18113 1 0 19114 1 0 19115 1 0 20116 1 0 20117 1 0 21118 1 0 21119 1 0 25120 1 0 25121 1 0 26122 1 6 27123 1 0 27124 1 0 31125 1 0 35126 1 0 37127 1 0 37128 1 0 38129 1 6 40130 1 6 42131 1 0 43132 1 0 45133 1 0 45134 1 0 49135 1 0 50136 1 0 51137 1 6 52138 1 0 56139 1 0 56140 1 0 57141 1 0 57142 1 0 58143 1 0 58144 1 0 59145 1 0 59146 1 0 60147 1 0 60148 1 0 61149 1 0 61150 1 0 62151 1 0 62152 1 0 63153 1 0 63154 1 0 64155 1 0 64156 1 0 65157 1 0 65158 1 0 66159 1 0 66160 1 0 67161 1 0 67162 1 0 68163 1 0 68164 1 0 69165 1 0 69166 1 0 70167 1 0 70168 1 0 71169 1 0 71170 1 0 72171 1 0 72172 1 0 73173 1 0 73174 1 0 74175 1 0 75176 1 0 75177 1 0 75178 1 0 76179 1 0 76180 1 0 76181 1 0 M END