HMDB0070609 RDKit 3D TG(i-24:0/21:0/i-17:0) 197196 0 0 0 0 0 0 0 0999 V2000 2.7967 -2.1085 -4.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -1.9529 -4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1293 -3.0370 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -3.3146 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -3.8490 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -5.1739 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -5.6661 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -6.9991 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -7.7769 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -7.3299 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -6.9658 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -6.7752 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -5.8462 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -4.3817 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -3.6899 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -2.2250 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -1.6334 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -0.1128 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 0.6247 3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 2.0850 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 2.7923 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 2.2587 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 4.1802 1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 4.9165 0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2193 5.0487 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 3.7396 0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7391 3.0247 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8005 3.6098 0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 1.5252 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 1.1315 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 -0.2856 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 -0.5616 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -1.9056 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 -2.2806 -3.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.3328 -4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -0.9314 -4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 -2.0451 -4.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -1.4518 -4.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.7206 -3.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -1.5835 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -0.7234 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -1.5718 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.6737 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -1.4879 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -0.5688 2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 0.1833 3.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.7535 4.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -0.0817 4.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 0.8832 6.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 0.2927 7.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 2.2067 5.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 6.1380 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 5.8945 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 5.3823 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 5.0826 1.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 5.1686 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 4.3966 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 4.0747 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 3.2784 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 2.9428 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 4.1548 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 3.7709 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 3.0654 -2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 2.6503 -3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9236 1.5093 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 1.2051 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.6283 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 0.3882 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 -0.5711 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9087 -0.2222 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 -0.7890 3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.4902 -3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -1.7236 -4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -3.1496 -3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -1.8388 -5.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -0.9420 -4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 -2.7670 -4.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -3.9675 -4.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -2.3363 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -3.9546 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -4.0330 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -3.1270 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -5.9318 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -5.2386 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -4.9346 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -5.7942 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -6.8845 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -7.5937 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -8.7891 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -8.0798 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -6.4570 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 -8.1595 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -7.8216 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -6.0934 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -7.8103 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -6.5304 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -6.1545 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -5.9498 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -4.1786 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -3.9667 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 -3.9422 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -4.1160 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.8260 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -1.7447 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -1.8001 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -2.0479 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -0.0321 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 0.1440 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 0.4690 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 0.2079 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 2.5635 4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 2.2272 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 4.1882 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 5.7189 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 5.5062 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4279 1.0210 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 1.2911 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4513 1.8059 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1617 1.2045 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.4360 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 -0.9919 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 0.2691 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5073 -0.6023 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 -2.6530 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 -1.9284 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -2.5813 -4.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 -3.2456 -3.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3234 -1.7751 -5.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -0.3995 -4.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -0.4119 -3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -0.1556 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.5105 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -2.8033 -3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -2.3194 -5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -0.8091 -5.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.1377 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -0.2497 -4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.3585 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 -2.0907 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 0.0189 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1296 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -2.0751 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.3585 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.2012 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 0.0306 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 -2.0007 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -2.2265 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.1733 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.1390 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 0.8334 4.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.8225 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -1.4320 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -1.4672 4.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.7992 5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 0.5127 4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 1.1032 6.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -0.3762 7.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -0.1631 6.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 1.1539 7.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 3.0238 6.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 2.3480 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.4683 5.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 6.9550 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 6.5102 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 6.1161 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 4.5429 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 3.4525 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 4.9916 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 5.0634 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 3.5104 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 3.9055 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 2.3224 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 2.3055 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 2.3449 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 4.6283 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 4.8884 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 4.7803 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 3.2969 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 2.1936 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 3.7770 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 2.4975 -4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 3.5606 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 1.4917 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.5358 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 0.4226 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 2.0883 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 1.0880 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -0.4422 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 1.4066 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 0.1303 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 -1.6154 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3545 -0.4006 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 -0.8660 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 0.8259 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 0.1598 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -0.9378 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 -1.6566 3.4308 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 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 24 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 24113 1 6 25114 1 0 25115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 1 0 51160 1 0 51161 1 0 51162 1 0 52163 1 0 52164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END