HMDB0094563 RDKit 3D DG(i-24:0/0:0/i-19:0) 141140 0 0 0 0 0 0 0 0999 V2000 -0.3532 1.8129 -7.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 0.3881 -7.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -0.4939 -7.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.0187 -6.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.1300 -5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -0.2301 -4.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 0.0136 -3.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -0.2662 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -0.0290 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 1.4358 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 1.7526 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 3.1675 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 3.9291 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 4.2555 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 5.0553 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 4.5166 -2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 4.0580 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 5.0574 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 4.4337 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 5.4461 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 4.7748 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 5.7001 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 4.9598 4.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 3.7209 4.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 2.7655 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 3.6527 4.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 2.6153 5.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.4665 4.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9412 1.9105 3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.6905 3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -0.4200 3.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -1.3440 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -1.1712 2.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -2.4868 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -3.6930 2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -4.7497 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -6.0331 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -5.8979 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -5.3589 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -5.2760 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -4.7376 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -4.6505 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -5.9670 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -6.0722 2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 -5.7252 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -4.3889 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8579 -3.2600 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 -1.9847 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -0.7915 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 -1.0274 3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -0.7644 3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 2.4045 -6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.8389 -6.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 2.2756 -8.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 0.2613 -8.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -1.5485 -7.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.3926 -7.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -0.0860 -6.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 0.7192 -7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.0563 -7.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.4541 -5.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 1.2160 -5.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -1.2466 -4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 0.5199 -4.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 1.0975 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.6712 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.3232 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.3942 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -0.1639 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.7188 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 1.4467 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 2.0732 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 1.4324 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 1.1233 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 3.3238 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 3.8080 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 4.9492 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 3.3875 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 4.9337 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 3.4435 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 5.3565 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 6.0924 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 3.6300 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 5.2307 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 3.8769 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 3.0587 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 5.4105 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 5.9036 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 3.4974 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 4.1819 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 5.7321 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 6.3091 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 3.8025 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 4.5816 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 6.6162 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 5.9806 3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 5.5722 4.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4364 4.6717 3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 2.2314 6.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 2.9673 5.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 0.8102 4.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 2.8735 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 1.3406 3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 0.3615 4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -2.1666 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 -2.7911 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -3.4245 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -4.0637 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -4.9812 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -4.3663 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -6.5358 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -6.7188 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -6.8740 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -5.1940 3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -5.9488 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -4.3078 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -6.2810 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -4.5901 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -3.7113 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -5.3329 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -4.0286 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -4.0237 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -6.4346 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 -6.6625 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 -5.6385 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -7.1883 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5485 -6.0862 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 -6.4353 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -4.0852 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -4.3913 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -3.1044 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -3.3783 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -1.8456 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 -2.0655 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 0.1280 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0130 -1.7743 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8498 -0.0893 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 -1.4529 4.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.1726 4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 0.3072 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -1.2423 2.6788 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 27 99 1 0 27100 1 0 28101 1 1 29102 1 0 30103 1 0 30104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END