HMDB0089865 RDKit 3D CL(i-13:0/i-12:0/i-12:0/i-14:0) 195194 0 0 0 0 0 0 0 0999 V2000 11.1828 1.8644 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9548 2.6344 3.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3502 3.9953 3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1047 2.8932 5.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 1.6155 5.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8179 0.7886 4.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 -0.4648 5.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 -1.2767 4.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -2.4452 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -3.4012 4.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -2.6827 3.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -3.7081 3.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -3.2457 2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -2.3005 3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.7266 4.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -1.9260 2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -0.9801 3.1968 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3652 -1.4125 3.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -2.2991 4.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -3.6517 4.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -4.1720 3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -4.4736 6.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -5.8568 6.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -6.0670 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -5.7177 4.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 -6.4770 3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 -5.9562 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -6.6830 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 -6.1387 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -4.6752 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -4.2981 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -4.3627 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 0.1747 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 1.1071 2.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 2.3977 1.9955 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.7359 3.2460 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 1.7591 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 3.4113 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.6346 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 4.5897 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 4.8672 2.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 3.9620 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 4.8552 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 4.1842 -1.5546 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6118 2.7200 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 4.8865 -2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 4.4017 -2.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 3.8931 -3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 4.1229 -5.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1816 3.7799 -6.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.4181 -6.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 1.4025 -6.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 1.7062 -6.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -0.0250 -6.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -0.8632 -5.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.3534 -5.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.1743 -3.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -0.6729 -3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -1.5858 -1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -1.2878 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 0.0670 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 0.3604 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 0.2920 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6214 1.3090 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7787 0.6447 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 3.5258 -4.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 4.2266 -4.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 5.4606 -4.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 3.4096 -4.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 2.6202 -3.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 1.7587 -2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 2.3757 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 3.2252 -3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 2.6008 -4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2131 3.5771 -5.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4840 4.0256 -4.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2612 5.0101 -5.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5278 5.4030 -4.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 6.2568 -5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1239 0.8154 4.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0450 2.3405 3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4149 2.0225 5.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 2.0459 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1318 3.9346 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5407 4.6885 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 4.3702 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 3.5095 4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 3.4672 5.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 1.0207 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 1.8495 6.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 0.4764 3.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 1.3757 4.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 -1.1068 5.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 -0.1526 6.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 -1.6169 3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -0.5685 4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -2.1322 6.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -2.9984 5.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -4.2765 5.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -3.7735 3.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -2.0367 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -2.0910 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -4.3361 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -4.4520 4.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -4.1756 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -2.8880 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -0.5199 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -0.4479 4.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.7435 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -4.5512 6.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -3.8571 6.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -6.5569 5.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -6.2602 7.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -7.1578 6.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -5.5432 6.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -4.6080 4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -5.9016 5.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -7.5553 3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -6.4888 3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -4.8923 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -6.1042 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -6.5876 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -7.7613 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8886 -6.3575 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 -6.6655 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 -4.0541 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7323 -4.6755 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -4.6835 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 -3.1919 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -3.9224 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -5.3195 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -3.6960 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 0.5829 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -0.3041 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 2.0497 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 2.7128 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 4.0927 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 5.5774 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 4.4254 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 3.8012 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 2.9885 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 4.2420 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 2.8781 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 4.5326 -4.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 5.2705 -5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 4.1508 -7.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 4.3395 -6.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -0.4855 -7.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -0.0525 -7.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.9082 -6.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -0.7439 -5.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.6998 -4.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.4482 -5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -2.2443 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -1.0703 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 0.3461 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -0.6841 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -2.6112 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.6267 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -1.4016 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -2.0231 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 0.8803 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 0.1402 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -0.3943 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 1.3537 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 -0.6917 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6213 1.7504 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 2.1458 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.8096 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 0.3672 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 0.0279 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7662 1.7090 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 4.1260 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 2.7442 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 1.9717 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 3.3156 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 1.0725 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 0.9659 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 1.5606 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1018 3.0397 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 4.2465 -3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1126 3.3189 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 2.2248 -5.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1272 1.7173 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 4.4124 -5.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4609 3.1054 -6.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 4.5034 -3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1390 3.1476 -4.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5700 4.5752 -6.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4938 6.4914 -4.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4448 5.2361 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5934 4.8448 -3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0603 6.2616 -6.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1410 7.1243 -5.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6555 6.4207 -5.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 14 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 30 32 1 0 17 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 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 2 0 52 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 49 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 0 6 92 1 0 7 93 1 0 7 94 1 0 8 95 1 0 8 96 1 0 9 97 1 0 9 98 1 0 10 99 1 0 10100 1 0 11101 1 0 11102 1 0 12103 1 0 12104 1 0 13105 1 0 13106 1 0 17107 1 1 18108 1 0 18109 1 0 22110 1 0 22111 1 0 23112 1 0 23113 1 0 24114 1 0 24115 1 0 25116 1 0 25117 1 0 26118 1 0 26119 1 0 27120 1 0 27121 1 0 28122 1 0 28123 1 0 29124 1 0 29125 1 0 30126 1 0 31127 1 0 31128 1 0 31129 1 0 32130 1 0 32131 1 0 32132 1 0 33133 1 0 33134 1 0 37135 1 0 39136 1 0 39137 1 0 40138 1 0 41139 1 0 42140 1 0 42141 1 0 46142 1 0 48143 1 0 48144 1 0 49145 1 6 50146 1 0 50147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 64167 1 0 64168 1 0 64169 1 0 65170 1 0 65171 1 0 65172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 71177 1 0 71178 1 0 72179 1 0 72180 1 0 73181 1 0 73182 1 0 74183 1 0 74184 1 0 75185 1 0 75186 1 0 76187 1 0 76188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 M END