HMDB0066385 RDKit 3D TG(i-21:0/19:0/12:0) 167166 0 0 0 0 0 0 0 0999 V2000 -2.4151 5.7647 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 4.8579 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 4.0698 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 5.0705 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 4.3061 -3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 5.3346 -4.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 4.8290 -5.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 3.9916 -5.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 4.8192 -5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 3.9621 -5.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 4.7823 -5.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 4.0718 -5.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 2.7738 -4.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 2.2284 -5.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 0.8699 -4.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 0.4306 -4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -0.8670 -4.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 -0.9192 -2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -0.9202 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -1.5812 -2.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -0.3033 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -0.4614 -0.9335 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2857 0.8684 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.4975 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 1.3526 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.5502 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 0.8682 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -0.6401 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -1.2308 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.7983 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.4486 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 -1.0906 2.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 0.3933 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 0.5826 4.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 2.0264 4.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 2.8560 4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 2.4081 5.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -0.8398 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 0.0776 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.5254 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 0.0538 1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 1.5492 2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 1.4680 3.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 0.2951 4.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -1.0168 3.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -2.1521 4.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.4576 4.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 -3.8098 3.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -5.1683 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -5.6510 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -5.7492 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -6.3414 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -6.4271 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -7.0970 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -6.3931 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -7.1583 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -7.2681 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -6.0608 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -5.2980 -2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -4.7251 -2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 -4.1117 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 5.6787 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 6.8160 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 5.4459 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 5.4856 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 4.1356 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 3.3834 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 3.5504 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 5.7284 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 5.7106 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 3.6559 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 3.7326 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 5.9450 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 6.0827 -3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 5.6933 -6.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 4.3003 -5.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 3.7894 -6.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 3.0415 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 5.6577 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 5.1713 -4.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 3.0419 -5.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 3.6930 -6.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 5.0962 -4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 5.6942 -6.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 3.8679 -6.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 4.7076 -5.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 2.0470 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 2.8414 -3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 2.9486 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 2.0186 -6.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 0.1418 -4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 1.0685 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 1.2661 -4.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 0.4568 -5.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -1.7302 -4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6486 -1.0239 -4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0005 -0.1188 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 -1.8818 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.1463 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.6368 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 1.1037 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 1.2703 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 1.1282 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -1.0214 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.0503 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -2.3363 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -1.0633 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 0.3012 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -1.0659 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 -1.2312 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.5674 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 -1.4860 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -1.6484 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 0.7512 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 0.9683 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 0.0761 4.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 0.0512 5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7984 2.1849 5.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9559 2.4210 3.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 2.8646 3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 3.9073 4.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 2.8469 6.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 2.7717 5.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 1.2956 5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -0.9567 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -1.8476 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.5453 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 2.5403 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 2.4438 4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 1.4917 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.4803 5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 0.3317 5.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.1440 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 -1.1905 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -1.9519 5.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -2.0718 5.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -4.3090 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2378 -3.4286 3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -3.0730 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -3.7554 3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -5.1051 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -5.8820 3.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -6.6700 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -5.0082 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -4.7310 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -6.3357 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -5.6782 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 -7.3104 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -7.0455 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -5.3999 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -8.1752 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -7.0086 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -5.3729 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -6.4126 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -6.8432 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -8.2288 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -7.8356 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -8.0566 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -6.3818 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -5.3506 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 -5.9138 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -5.3893 -3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -3.6979 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -4.6161 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 -3.8176 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -3.2633 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -4.3621 -0.9782 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 22 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 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 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END