HMDB0089897 RDKit 3D CL(i-13:0/i-12:0/a-13:0/i-12:0)[rac] 192191 0 0 0 0 0 0 0 0999 V2000 0.3971 -0.8325 10.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -0.1217 9.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.7554 9.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 1.7859 10.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 1.3594 7.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 2.1945 7.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.8315 6.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.7207 6.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 4.3609 4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 3.3162 3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 4.0133 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 3.0099 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 2.1798 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 2.5112 1.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.0846 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 0.2871 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -0.8913 -0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9365 -1.7558 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.7830 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -3.8461 -1.8354 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.1236 -3.5544 -1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -5.4014 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 -3.8771 -3.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -2.6642 -4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -2.7499 -5.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -3.0263 -5.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -1.5378 -6.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 -1.5594 -7.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 -0.1014 -8.3019 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.2657 0.7590 -8.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -0.3739 -9.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 0.6281 -7.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 0.8226 -7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 1.4384 -6.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2135 1.4126 -6.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.7426 -4.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 1.7862 -4.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 1.5248 -5.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 2.1264 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 0.8434 -2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 1.2835 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 0.0472 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 0.4995 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -0.6633 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -1.5035 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -2.6700 2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 -3.4485 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -4.6591 4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -5.3181 4.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -4.3401 5.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.6757 -5.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 2.8713 -4.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 1.8374 -3.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 4.1524 -4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 3.9164 -2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 5.1756 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 4.8633 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 6.0681 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 5.6813 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3961 6.8677 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 7.9971 1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 7.5830 2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 8.7719 3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 7.1411 4.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -1.6897 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.9838 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -1.5322 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.8282 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -3.2384 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -4.1008 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -4.4300 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -5.2587 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -6.6142 -4.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -7.0374 -3.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -6.6201 -3.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -7.0028 -5.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 -6.4917 -5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 -6.6821 -6.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -1.0746 11.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.2349 11.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -1.7886 10.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -0.8922 8.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 0.4854 9.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.1492 9.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.4230 11.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 1.9932 10.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 2.7696 9.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.5353 7.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 2.0039 7.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 2.9572 8.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 1.5079 7.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 3.4823 6.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 2.0626 5.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 3.1172 6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 4.5515 6.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 5.0919 4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 4.8778 4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 2.7386 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 2.6074 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 4.6743 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 4.6591 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 3.5947 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 2.3866 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.1598 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 0.9009 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -0.4799 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -2.1063 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -1.1318 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -5.4429 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -1.8740 -3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -2.3442 -3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -3.6022 -5.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 -3.9305 -6.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -1.5000 -6.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 -0.6456 -5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -1.1874 -9.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -0.0711 -7.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.5457 -8.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 0.7484 -5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 2.1887 -6.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.4462 -6.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 2.7221 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.7000 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.3985 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 0.1793 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 1.8584 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 1.9353 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -0.5870 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -0.4808 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 1.0636 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 1.1540 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -0.2337 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9243 -1.2477 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -1.9313 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -0.8483 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 -3.2778 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -2.2201 3.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -3.8055 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -2.7734 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3681 3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.6852 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -6.1331 5.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 -4.5196 4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -5.0767 6.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -4.5025 5.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -3.3378 5.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 4.5092 -4.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 4.9616 -3.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 3.1161 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 3.5387 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 6.0171 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 5.4119 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 4.5171 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 4.0253 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 6.9121 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 6.3439 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 4.9502 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 5.1537 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1180 7.2402 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 6.5441 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 8.4475 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 8.7843 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 6.7852 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 9.5219 3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 8.3323 3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 9.1592 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 7.0243 4.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 7.8989 4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4135 6.1845 4.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -2.3251 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -3.7409 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -3.7348 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -2.3143 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -4.9381 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -3.5167 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -3.4969 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -4.9807 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -5.2613 -4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -4.5929 -5.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 -7.1807 -3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -7.1119 -5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -8.2152 -3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -7.0430 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -7.1773 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -5.5610 -3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -8.1353 -5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -5.8866 -6.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -5.9278 -4.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -7.3197 -5.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -6.4397 -7.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -5.8026 -6.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -7.5248 -6.8542 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 3 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 2 0 13 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 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 2 0 37 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 48 50 1 0 34 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 62 64 1 0 17 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 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 76 78 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 4 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 12102 1 0 12103 1 0 16104 1 0 16105 1 0 17106 1 6 18107 1 0 18108 1 0 22109 1 0 24110 1 0 24111 1 0 25112 1 0 26113 1 0 27114 1 0 27115 1 0 31116 1 0 33117 1 0 33118 1 0 34119 1 1 35120 1 0 35121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 49141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 50146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 63164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 64169 1 0 68170 1 0 68171 1 0 69172 1 0 69173 1 0 70174 1 0 70175 1 0 71176 1 0 71177 1 0 72178 1 0 72179 1 0 73180 1 0 73181 1 0 74182 1 0 74183 1 0 75184 1 0 75185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 M END