HMDB0063862 RDKit 3D TG(i-20:0/15:0/20:0) 176175 0 0 0 0 0 0 0 0999 V2000 1.3014 -4.8779 7.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 -4.4918 6.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -5.3553 5.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -5.2986 5.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -6.2081 4.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -6.2598 3.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -4.9805 3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -4.3495 2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -5.2535 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -4.4896 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 -5.2816 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 -4.3226 -2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 -4.9360 -3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -3.8949 -4.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -2.7129 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -1.6401 -5.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -2.0727 -6.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.8812 -7.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.2392 -6.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -1.1040 -6.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -1.1246 -7.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -1.9452 -5.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -2.7316 -5.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -3.6307 -4.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1005 -4.4045 -3.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -3.5693 -3.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -4.1595 -3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 -5.3909 -3.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 -3.4883 -2.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 -2.1203 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6308 -2.1770 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -0.8456 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 0.2168 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 1.4836 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 2.6446 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 3.9097 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 5.0216 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 6.3399 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 6.4141 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 7.7962 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 7.9381 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 7.7567 2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 7.9716 4.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 7.8784 4.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 6.5777 4.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 6.6925 4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 5.4516 5.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -3.0688 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -3.5955 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -4.6335 -2.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -3.1297 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -1.8056 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -1.2524 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 0.0770 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 0.7416 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 2.0798 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 3.1332 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 3.5882 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 2.6081 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 3.3203 2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 2.3124 2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 3.0336 3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 2.0920 4.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 2.8311 4.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -5.5097 8.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -3.9474 8.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -5.4644 7.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -3.4164 6.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -4.6303 6.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -6.4089 5.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -5.0333 4.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -4.2836 5.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -5.7228 6.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -6.0314 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -7.2450 4.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -7.0614 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 -6.6251 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -5.2265 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -4.2888 4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -4.0419 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -3.4292 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -6.1001 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 -5.5888 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -3.5575 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -4.1814 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -5.5171 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -6.1619 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -3.5132 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -3.9238 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 -5.2696 -4.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.7896 -3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -4.3391 -5.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -3.5412 -4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -2.2507 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -3.0214 -5.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -1.1214 -5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -0.8530 -5.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -2.4140 -7.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 -2.9159 -6.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.1443 -7.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -1.3263 -8.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.2405 -5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 0.6555 -7.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -2.0419 -5.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -3.3821 -6.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -4.4394 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -5.2931 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -4.7233 -4.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 -3.4895 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1234 -4.1998 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4924 -1.7141 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -1.4559 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1578 -2.8475 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -2.6646 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.5390 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 -1.0153 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 0.0201 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 0.4097 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 1.3084 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 1.6899 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 2.5097 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 2.8816 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 4.0954 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 3.7467 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 5.0549 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 4.7442 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 6.7505 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 7.0713 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 5.7113 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 6.2306 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 7.9186 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 8.5895 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 8.9349 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 7.1246 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 8.5127 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 6.7261 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 7.2368 5.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 8.9858 4.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 8.7345 4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 8.0487 5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 6.3265 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 7.6529 4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 5.8653 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 6.6957 5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 5.6095 6.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 5.3305 5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 4.4977 4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.9746 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -3.8248 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -1.8757 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -1.1012 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.0608 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -1.9271 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.7671 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 -0.1147 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.0916 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.6547 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.9403 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 2.5104 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 4.0217 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.7938 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 4.4104 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 4.1177 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 2.3888 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 1.7029 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 4.0774 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 3.6838 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 2.0335 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 1.4518 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 3.5036 4.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.8327 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 1.2975 4.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 1.6239 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 2.7413 4.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 3.9074 4.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 2.4843 6.0312 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 2 0 20 22 1 0 22 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 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 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 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 23104 1 0 23105 1 0 24106 1 6 25107 1 0 25108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 46142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END