HMDB0068587 RDKit 3D TG(i-22:0/17:0/i-21:0) 191190 0 0 0 0 0 0 0 0999 V2000 0.5389 6.6789 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 5.6220 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 4.8474 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 3.8015 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 2.7814 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 1.7435 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 0.7417 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.3039 2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -1.3650 3.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -2.0974 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -2.7704 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -3.3885 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -4.0655 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -4.5140 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -5.1535 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -5.3281 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -3.9226 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -3.7525 -1.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -2.8559 -2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -1.5123 -2.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3039 -0.9258 -3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.9654 -4.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.4293 -5.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.0613 -6.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -0.3681 -6.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 0.4544 -5.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.8250 -5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 2.6479 -4.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.9490 -4.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 4.8846 -3.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 5.5069 -4.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 6.4423 -3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 5.6792 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 5.1924 -3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 4.3482 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 2.9198 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 2.2764 -3.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 0.8277 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3663 -0.0035 -3.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 -1.4499 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -2.0006 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 -3.4951 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -4.0035 -2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -5.4815 -3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -3.8065 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -0.7897 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 0.4965 -1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.6681 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -0.3460 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 2.0369 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 2.2190 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 3.6169 2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 3.9399 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 3.2816 4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 3.6084 4.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 3.0677 5.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 1.6138 6.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.9366 5.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -0.5596 5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 -1.1099 4.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 -2.5205 4.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -3.4713 4.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 -3.4294 3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -4.4470 3.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -4.3527 4.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -5.4886 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -5.5855 5.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -6.7951 4.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -4.4029 5.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 6.2762 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 6.9656 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 7.6087 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 6.1901 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 5.0232 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 5.5737 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 4.3739 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 4.3132 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 3.3020 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.2481 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 3.2939 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 1.2597 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 2.2464 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 0.2538 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 1.2755 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 0.2580 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -0.7154 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -2.0107 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -0.8267 4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -2.8577 3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -1.3888 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -2.0373 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -3.5194 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -2.6628 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.2104 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -4.9934 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -3.4713 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -3.7580 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -5.3270 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -4.5442 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -6.1683 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -5.9729 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -5.7928 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.5344 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 0.1049 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.5149 -4.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -1.4091 -6.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.0187 -7.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 -0.0802 -4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 0.4175 -6.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.3574 -6.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.7877 -4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 2.0835 -3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 2.8017 -5.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 3.6846 -3.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 4.4424 -5.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 4.3007 -2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 5.7154 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 4.6692 -4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 6.0329 -5.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 7.1547 -4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 7.1057 -3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 6.4089 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 4.8732 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7536 6.1489 -3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 4.7920 -4.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 4.2461 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 4.8665 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 2.8789 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4869 2.4422 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5374 2.5185 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 2.8040 -4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 0.5370 -4.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 0.5352 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 0.2031 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3878 0.2754 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 -1.7157 -4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9308 -2.0609 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -1.4409 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -1.9971 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 -3.6280 -4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 -4.0248 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -3.4485 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -6.0309 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -5.6271 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 -5.9112 -3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -2.8587 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 -4.6166 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 -3.9680 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -0.6896 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -1.4451 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 2.1761 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 2.7911 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 1.9268 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 1.4932 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 4.3056 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 3.9023 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 3.8898 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 5.0603 3.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 3.6862 5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 2.1856 4.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 4.7355 4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 3.3794 3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 3.5151 6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 3.5005 5.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 1.1653 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 1.4463 7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 1.4507 4.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 1.0139 4.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -1.0499 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0415 -0.6438 6.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -0.4083 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 -0.8992 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -2.7666 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 -2.6980 5.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -4.5294 4.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1162 -3.1664 5.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -3.6826 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -2.4374 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -5.4508 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -4.3316 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.3726 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 -4.5536 5.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -6.4152 4.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -5.3845 3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -5.7683 6.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -6.8153 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -7.7403 5.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -6.6196 5.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -3.5244 4.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -4.1920 6.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -4.5911 4.6679 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 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 1 21104 1 0 21105 1 0 25106 1 0 25107 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 46149 1 0 46150 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