HMDB0067841 RDKit 3D TG(i-22:0/17:0/i-17:0) 179178 0 0 0 0 0 0 0 0999 V2000 -2.3482 7.2957 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 6.7730 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 5.7851 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 4.5667 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 3.5487 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 2.3891 -2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 1.2851 -3.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 0.5060 -4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -0.1817 -3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -0.9854 -3.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -1.7343 -3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -1.7936 -3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -1.4946 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -2.0552 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -1.6562 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -2.2582 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -1.8865 2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6130 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -2.5642 2.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -2.5380 3.0383 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6556 -3.0644 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 -2.7656 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -3.2523 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -4.3353 1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -2.8823 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -3.3130 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -3.1531 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 -3.8166 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -3.6277 -5.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -2.4499 -6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 -2.5507 -7.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -1.5672 -7.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.2635 -7.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.3663 -7.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.6549 -6.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.5615 -5.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 1.4081 -3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 1.7343 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 1.4435 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 0.3096 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.8672 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.2132 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -3.5451 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -4.4303 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -4.5894 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -2.9381 4.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -1.9531 5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -0.7557 5.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -0.7483 4.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 0.4136 6.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 0.8993 7.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 1.2352 6.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.1136 5.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.6553 6.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.8232 6.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.7563 5.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -1.0374 6.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 0.4154 6.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 1.0432 4.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 2.3591 4.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 3.6450 5.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 4.3395 5.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 3.7975 5.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 3.8080 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 4.6015 5.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 6.8802 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 7.1136 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 8.4035 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 6.3662 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 7.6484 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 5.4447 -3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 6.2578 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 4.2021 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 4.8712 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 3.3118 -3.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 4.1076 -3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 2.1013 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 2.8465 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 1.5981 -3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 0.5073 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 -0.2083 -4.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 1.2175 -4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 0.6260 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.7191 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.8224 -3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -0.6239 -4.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -2.0509 -4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -2.8236 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -1.5724 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -2.9321 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -0.3794 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -1.8082 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -2.1719 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -3.2338 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -0.6180 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -2.1647 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.8795 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -3.3322 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 -1.3885 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -2.8016 3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 -4.2006 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -1.7228 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 -2.8431 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 -3.0100 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -4.4750 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -3.2155 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -2.0984 -3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 -3.5786 -4.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 -4.9165 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -4.4977 -6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -4.0835 -4.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -1.4630 -5.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -2.4571 -6.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -3.4939 -7.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -2.9717 -6.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -2.1857 -8.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -1.5475 -8.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 -0.0172 -9.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 0.4215 -7.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 1.4101 -7.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.1272 -8.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.1556 -6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -0.2985 -5.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.6582 -5.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 1.5362 -4.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 0.5939 -3.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 2.2366 -3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 2.9061 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 2.1082 -3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 2.1376 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.8917 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.9600 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -0.0651 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -0.3787 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -0.8880 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -2.5064 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -2.2859 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -3.7624 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -4.7230 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -5.4896 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -4.2683 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -4.5838 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -5.6179 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -4.6192 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -3.0755 4.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -3.8728 4.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 0.4492 7.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 1.3619 5.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 0.2883 7.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 1.9036 7.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 1.9692 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 1.8532 6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.4763 5.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -0.5783 5.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 0.1121 7.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -0.9332 7.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 -2.4248 7.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -2.6229 5.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -2.8464 5.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.4621 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -1.5331 5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -1.3866 7.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 0.5709 6.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.8900 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 0.3262 4.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 1.0100 4.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 2.2133 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 2.5517 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 4.3724 5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 3.6953 6.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 5.3989 5.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 4.4714 3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 2.7513 5.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 4.0277 7.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 2.8028 7.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 4.5879 7.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 5.0403 6.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 3.9859 4.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 5.3650 4.4857 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 2 0 23 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 20 46 1 0 46 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 20 99 1 1 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END