HMDB0068015 RDKit 3D TG(i-22:0/10:0/17:0) 158157 0 0 0 0 0 0 0 0999 V2000 -8.6333 -2.0773 7.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1698 -1.9135 8.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 -2.5095 7.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 -2.4523 7.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -1.1170 7.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.1884 6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.1297 6.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 2.1091 5.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 1.5676 4.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 2.5367 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 3.0371 2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 3.9758 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 3.3245 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 4.2806 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 3.5522 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 4.4967 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 5.5843 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 6.7847 -3.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 5.2849 -2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 6.1870 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 5.4378 -1.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5900 4.3819 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 3.7461 -1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 2.7258 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 2.3704 -3.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 2.0526 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 1.2340 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 0.5770 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -0.2398 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -1.3239 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.2967 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -3.3805 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -4.3216 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -5.4413 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -4.9508 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -4.1588 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -3.6813 -3.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -2.8942 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -1.6283 -4.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.8923 -6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -1.6333 -7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -1.9980 -7.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -2.7453 -8.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.0702 -8.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -1.8004 -8.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -3.8888 -9.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 4.7532 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 4.7058 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 5.3707 1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.8965 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 3.8514 3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 3.0813 4.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 1.6560 4.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.8070 3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.5896 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -0.6639 2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -2.1387 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -2.3010 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9657 -1.2108 7.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2760 -2.3372 8.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6702 -2.9895 7.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0785 -2.4807 9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9471 -0.8578 8.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 -2.1578 6.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 -3.6115 7.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 -3.0482 6.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 -3.0237 8.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -1.2611 7.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 -0.6299 8.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 0.0127 6.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 -0.6302 5.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 0.9546 7.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 1.5358 7.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 3.0117 5.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 2.4729 5.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 0.6190 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 1.2836 4.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 1.9285 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 3.3804 3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 2.2403 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 3.6595 3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 4.8568 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 4.3286 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 2.4355 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 2.9766 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 5.1215 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 4.6639 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 3.0788 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 2.7474 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 3.9341 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 4.9653 -3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 7.0731 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 6.5765 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 6.0622 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 4.9186 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 3.6627 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 2.8186 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 1.3922 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 1.9414 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 0.5178 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 1.3818 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -0.0471 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 0.4977 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 -0.6881 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.9162 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -0.9345 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -2.8040 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -1.8127 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -2.9570 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -3.9555 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -4.8186 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -3.8157 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -6.0739 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -6.0880 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 -5.8202 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -4.3565 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -3.2741 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -4.8327 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 -4.5480 -3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -3.0469 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -2.6192 -5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -3.4795 -5.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.7892 -4.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.9432 -4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -0.5909 -6.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 0.0858 -6.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -2.5215 -7.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.9477 -8.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -1.0674 -7.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 -2.6720 -6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -3.7085 -8.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -2.2079 -9.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -3.6669 -7.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -1.4560 -7.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -2.1033 -8.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -1.0296 -9.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -4.9317 -9.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -3.4824 -10.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 -3.8609 -9.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 4.3826 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 2.9202 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 3.4708 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 4.8936 3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 3.1102 5.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 3.5915 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.1985 5.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.5940 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.7226 4.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.1977 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -1.2176 3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -1.1237 4.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -0.0654 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -0.3965 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -2.6931 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -2.5721 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 -1.5549 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -3.3055 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -2.2375 0.3113 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 2 0 17 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 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 44 46 1 0 21 47 1 0 47 48 1 0 48 49 2 0 48 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 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 20 92 1 0 20 93 1 0 21 94 1 1 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 45134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 46139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END