HMDB0116245 RDKit 3D CDP-DG(i-17:0/a-21:0) 163164 0 0 0 0 0 0 0 0999 V2000 -9.0192 -1.0331 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 -0.5962 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9430 -1.0592 -3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -0.5897 -3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 -2.5316 -3.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4929 -3.2806 -4.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0920 -3.1279 -5.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -1.8372 -6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 -1.3310 -6.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -0.0081 -7.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 0.6237 -7.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 0.8858 -6.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 1.5319 -6.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 1.7670 -5.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 2.3677 -5.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 2.6681 -4.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 3.6692 -3.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 3.9642 -2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 2.7569 -1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 3.0429 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 1.7603 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 1.4057 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 1.0258 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -0.1893 1.1001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4030 -1.2165 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -1.3058 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.0837 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.7362 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -2.1361 -2.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -0.9292 -3.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.7790 -4.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -0.5585 -4.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -1.6237 -3.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 -1.4260 -3.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -2.4435 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -2.6673 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -2.9816 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -3.3722 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4964 -2.2585 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 -2.5829 3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1217 -3.8126 3.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 -3.8198 3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3320 -2.7381 4.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1144 -5.1653 3.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -0.2548 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -0.0111 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -0.1251 2.9070 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4328 -1.4370 3.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -0.2391 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 1.1782 3.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 0.7126 5.3794 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.8431 0.4765 5.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -0.7538 5.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 1.8946 6.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 3.1359 6.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 4.1771 7.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3563 4.3171 7.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 5.4860 7.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4229 5.2364 6.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 4.0709 7.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 3.7245 6.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 4.5870 5.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 4.2752 5.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 5.7307 5.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 6.0602 5.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 7.1402 5.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 6.0255 6.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 5.5390 4.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 5.5098 6.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9008 5.4020 5.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4013 -1.3006 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6779 -0.2041 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1567 -1.9339 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5459 0.5196 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0139 -0.9622 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4670 -0.4925 -3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.4078 -3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 0.2603 -3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -0.2684 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -2.8922 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0930 -2.8472 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 -3.2131 -4.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6106 -4.3886 -4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 -3.9624 -6.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1981 -3.4228 -5.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4498 -2.0844 -7.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7348 -1.0530 -6.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -1.1790 -5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -2.0770 -7.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 0.6619 -6.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 -0.1531 -8.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 0.0423 -8.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 1.6257 -8.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 -0.0954 -6.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 1.5390 -5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 0.8135 -7.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 2.4652 -7.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 2.4180 -4.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 0.7674 -5.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 3.2714 -6.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 1.6470 -6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 1.6995 -4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 3.0230 -5.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 3.3949 -3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 4.6232 -4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 4.7694 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 4.3851 -2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 1.9009 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 2.4264 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 3.7935 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 3.4279 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -0.5153 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -2.1621 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.8528 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -3.0421 -3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -2.4172 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.0340 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.7721 -4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 0.0585 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -1.6769 -5.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 0.4622 -3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -0.5210 -5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -2.6003 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -1.4131 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6631 -1.4483 -4.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 -0.3732 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9531 -2.3402 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6812 -3.4681 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 -1.7473 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 -3.4740 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -3.6742 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -1.9825 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -3.6711 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -4.2925 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -2.0692 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 -1.3432 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -2.7516 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7285 -1.7060 3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -3.9332 4.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -4.6913 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -3.7188 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6865 -1.8830 4.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 -3.1265 5.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1987 -2.3985 3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9823 -5.0398 4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 -5.6964 4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4130 -5.8343 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -1.2632 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 0.4813 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -0.9547 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -0.5900 6.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 3.0231 5.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 3.4166 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 3.8560 7.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 6.1942 8.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 3.3730 7.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 2.8049 7.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 4.6615 5.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 3.6043 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 7.1362 6.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 5.7601 4.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 6.1504 7.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 4.9710 5.8903 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 3 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 24 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 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 2 0 61 62 1 0 62 63 1 0 62 64 2 0 64 65 1 0 65 66 2 0 58 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 56 1 0 65 59 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 1 25113 1 0 25114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 43142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 49150 1 0 53151 1 0 55152 1 0 55153 1 0 56154 1 1 58155 1 1 60156 1 0 61157 1 0 63158 1 0 63159 1 0 67160 1 0 68161 1 0 69162 1 1 70163 1 0 M END