HMDB0066512 RDKit 3D TG(i-21:0/i-19:0/13:0) 170169 0 0 0 0 0 0 0 0999 V2000 -5.5812 -2.6176 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -3.9973 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 -5.0649 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 -6.3968 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -7.5433 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -7.3352 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -8.5085 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -8.4228 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -7.1394 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -6.8754 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -5.5114 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -5.0228 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.6671 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -3.1530 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -2.8655 -1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -1.5588 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -0.7408 -1.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7155 -1.0860 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -1.0634 -4.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.0696 -4.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 1.1574 -4.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 0.2112 -6.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -0.2886 -5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 0.3866 -4.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -0.1307 -4.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.4719 -3.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.0033 -3.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 0.4866 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -0.0414 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 0.4000 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -0.2355 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 0.0577 2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -0.5878 4.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -2.0568 3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -2.8315 4.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -2.5982 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -3.3093 7.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -3.0297 7.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -1.6939 8.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -1.7768 8.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -0.5855 7.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4455 -0.6698 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 0.4635 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.4061 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 0.7106 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 1.8915 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 1.4387 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 2.6002 2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 2.1360 3.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.2184 3.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.2172 2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 5.2654 2.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 6.2655 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 5.5962 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 6.5085 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 7.1685 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 8.0738 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 7.3748 -3.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 6.3147 -4.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 6.6891 -4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 7.3187 -3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 7.4862 -6.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 -2.1901 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8257 -2.5990 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 -1.9599 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -4.0793 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9164 -4.2867 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -5.0460 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -4.8304 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -6.3409 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -6.5862 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -8.5134 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -7.5574 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -7.2261 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -6.4472 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -8.4968 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -9.4747 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -9.3252 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -8.3850 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -6.3219 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -7.0224 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -6.8306 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -7.6799 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -4.7998 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -5.4334 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -5.0951 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -5.7255 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -1.6615 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.0537 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 0.3170 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 -2.1117 -2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -0.3966 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.2249 -6.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -0.4462 -6.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -0.0552 -6.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -1.3754 -5.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 1.4925 -4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 0.1479 -3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -1.2332 -4.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.0898 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.5714 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 0.0773 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -1.0970 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 0.3619 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 0.0083 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 1.5727 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 0.4109 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -1.1346 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 1.4841 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -0.0073 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.1021 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -1.3354 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 -0.2021 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 1.1713 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 -0.2277 4.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.2156 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -2.2750 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -2.4744 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 -3.9384 4.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -2.6090 4.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -3.0113 6.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -1.5272 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -3.1115 8.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -4.4208 7.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -3.7892 8.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -3.1578 7.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -1.4691 9.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -0.7881 9.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.2117 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -2.4791 9.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 0.0043 7.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -0.9508 6.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.1196 7.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 1.0570 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 -0.1605 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 2.1869 3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 2.7227 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 0.8927 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 0.7166 3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 2.9666 3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 3.4145 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.4790 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 1.4032 3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 2.7596 3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 3.7451 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 4.6076 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 3.5769 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 5.8277 3.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 4.7963 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 6.9694 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 6.8486 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 5.0349 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 4.7861 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 7.3364 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 5.9830 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 7.8432 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 6.4515 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 8.7283 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 8.7713 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 6.9563 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 8.1717 -4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 5.8730 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 5.4483 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 5.7165 -5.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 8.4181 -4.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 7.0865 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 6.9296 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 7.7399 -6.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 8.4172 -5.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 6.8024 -6.7964 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 2 0 13 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 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 39 41 1 0 17 42 1 0 42 43 1 0 43 44 2 0 43 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 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 16 88 1 0 16 89 1 0 17 90 1 6 18 91 1 0 18 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 40128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 41133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END