HMDB0067138 RDKit 3D TG(i-21:0/i-22:0/17:0) 191190 0 0 0 0 0 0 0 0999 V2000 4.6749 0.4776 -7.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -0.8617 -7.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.8538 -6.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -3.1883 -6.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -3.8466 -7.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -5.1728 -7.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -5.1758 -6.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -6.6000 -6.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -6.7812 -5.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -8.2636 -5.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -8.7296 -4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -8.3163 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -8.9336 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -8.5275 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -7.0646 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -6.8062 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -5.4764 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -4.7676 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -4.9694 3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -3.6978 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -3.2256 4.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3254 -2.3517 5.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -1.0217 5.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -0.0193 6.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.2539 7.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 1.3884 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.6902 5.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 3.0886 4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 3.1967 3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 4.5714 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 4.6826 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 6.0319 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 6.1870 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 7.4993 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 7.5969 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 8.8655 -3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 10.0790 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 11.3282 -2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 12.6029 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 12.8763 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 12.0373 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 12.0249 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 11.1903 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 11.6675 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 11.2522 2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -2.8199 4.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -3.4526 4.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -4.6085 4.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -2.9177 3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -2.8356 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 -4.0914 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -3.8812 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -5.1435 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -5.6349 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -5.6567 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -4.2964 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -3.7407 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -2.5013 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -2.8155 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -1.6543 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.4170 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -0.5535 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 -1.0039 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -1.0809 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -1.5859 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -1.6338 4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 -2.1825 4.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -3.5959 4.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 -2.2874 6.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 1.3349 -7.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 0.5634 -8.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 0.5850 -6.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -0.6685 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -1.2320 -8.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -1.4006 -5.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -2.0130 -7.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -3.1064 -5.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -3.8687 -6.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -3.1789 -8.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -4.0270 -8.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -5.5858 -8.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -5.8709 -6.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -4.6296 -6.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -4.6724 -5.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -6.9942 -7.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -7.1716 -5.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -6.3487 -4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -6.2974 -5.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -8.7924 -4.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -8.5643 -6.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -8.4291 -4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -9.8539 -4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -8.6513 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -7.1975 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -10.0154 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -8.5966 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -9.1303 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -8.8515 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -6.9288 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -6.4204 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -7.5428 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -7.0963 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -2.9233 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -3.7930 4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -4.2239 5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -2.7786 6.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.3740 6.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 2.0382 6.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 1.4781 4.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 1.7231 6.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 0.9069 4.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 3.8563 5.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 3.1756 4.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 3.0900 3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 2.4185 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 4.6655 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 5.3391 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 3.8545 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 4.6010 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 6.1199 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 6.8199 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 6.1003 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 5.3357 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 7.6249 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 8.3104 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 6.7197 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 7.5478 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 9.0082 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 8.8588 -3.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 10.0743 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 9.8673 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 11.3621 -3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 11.2987 -3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 13.4684 -2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 12.7144 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 13.9420 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 12.9028 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 12.6600 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 11.0918 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 13.0785 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 11.6853 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 10.1319 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 12.6515 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 10.8674 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 11.7814 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 10.3111 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 11.3577 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 12.1271 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -1.8466 4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -3.4387 4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -1.9899 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -2.4811 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -4.8466 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -4.5768 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -3.5767 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.0110 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -5.9420 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -5.0760 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -5.2361 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -6.7652 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -6.2577 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 -6.1595 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.5955 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -4.5098 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -4.5051 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -3.6141 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -2.0951 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.7022 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -3.6874 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -3.1419 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.3869 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -1.9725 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.0952 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 0.3739 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 0.4350 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -1.2428 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -1.9736 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -0.2527 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -0.0388 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -1.6817 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -0.8638 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -2.5657 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -2.2780 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -0.6155 4.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1783 -1.5754 4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -4.1795 4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8567 -3.5729 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2477 -4.0934 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3230 -2.3107 6.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 -3.1918 6.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 -1.4101 6.4735 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 43 45 1 0 21 46 1 0 46 47 1 0 47 48 2 0 47 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 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 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 20103 1 0 20104 1 0 21105 1 1 22106 1 0 22107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 44143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 45148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END