HMDB0089911 RDKit 3D CL(i-13:0/i-12:0/i-13:0/i-15:0) 201200 0 0 0 0 0 0 0 0999 V2000 0.6998 -1.2244 -4.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 0.2578 -5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.7623 -4.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 1.0297 -5.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 0.5535 -6.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 1.3723 -6.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 0.8211 -7.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 1.5477 -7.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5834 1.5121 -6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9067 2.1679 -6.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 3.5817 -6.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 4.5910 -5.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 4.5620 -4.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 5.6260 -3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 5.7152 -3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 6.5314 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 5.0652 -3.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 5.3282 -2.9636 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9360 5.8443 -3.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 5.0210 -4.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 5.5256 -5.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 6.6665 -5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 4.7905 -6.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 4.3076 -6.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 3.5837 -7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 3.0032 -7.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 4.0985 -6.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 3.6202 -6.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 2.5944 -5.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 3.0309 -4.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 4.2001 -3.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 4.4283 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 4.7192 -2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 5.5226 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 4.0490 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 3.7927 -1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.4110 -0.4161 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1993 2.8234 0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 1.2087 -1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 1.7760 0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 0.5598 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.1801 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 0.5410 2.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -1.4906 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -1.2302 3.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -2.6423 3.4843 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3185 -2.6753 2.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -3.9537 2.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -2.7901 5.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -3.3939 5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -3.5776 6.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1105 -4.2416 7.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -5.2472 6.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -6.1056 6.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -6.0818 6.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -7.1289 4.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -6.5334 4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -7.2841 2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -6.5230 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -7.0403 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -6.1660 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -4.7236 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 -4.3332 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.8444 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -2.3077 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -3.0644 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -0.8482 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -2.4950 7.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 -2.2033 8.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 -3.0727 9.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.8586 9.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 0.0828 8.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.4497 9.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 1.5029 10.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 0.8631 9.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 1.5396 8.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 0.8099 8.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 1.4213 7.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 0.6398 6.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 0.6655 7.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.1042 5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.3179 -4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -1.6051 -4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -1.7946 -5.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 0.3351 -6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 1.0955 -4.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.0778 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 1.6166 -3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 2.0964 -5.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 0.8913 -4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 0.6251 -7.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -0.5208 -6.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 2.4033 -6.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 1.3298 -5.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 0.8661 -8.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -0.2745 -7.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 2.5990 -7.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 1.0331 -8.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 0.4332 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 1.8960 -5.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 1.5865 -7.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5886 2.0055 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0129 3.8652 -7.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 3.7695 -7.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 4.5405 -5.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 5.5983 -6.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2274 4.7622 -4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 3.5381 -4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 6.6328 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 5.5453 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 6.0733 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 6.8843 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 5.9672 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 3.8698 -6.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 5.4185 -7.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 3.7289 -5.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 5.2221 -6.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.6851 -7.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 4.1730 -8.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 2.2087 -6.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 2.5579 -8.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 4.8180 -7.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 4.6816 -5.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 3.1535 -7.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 4.4662 -6.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 1.6392 -5.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 2.3489 -5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 3.2107 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 2.1627 -3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 4.0466 -3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 5.1428 -4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 3.5094 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 5.2065 -3.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 5.4087 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 3.8067 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 5.2683 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 6.4186 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 5.7715 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 4.2560 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 3.2081 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 0.7029 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.0871 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.7372 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -0.3653 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 0.5136 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 -2.1718 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -2.0115 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -4.1221 3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -4.3520 4.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -2.7337 5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -4.3678 7.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -3.4145 7.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -4.6212 8.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -7.1717 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -8.1027 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 -6.4200 4.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -5.4719 3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -7.3601 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -8.3027 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -6.5648 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -5.4771 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -7.0316 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -8.0668 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -6.4503 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -6.3350 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -4.1511 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -4.3218 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -4.9194 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -4.4107 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -2.2999 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -2.6241 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -2.3822 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.3963 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -3.6069 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -3.7677 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.5009 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -0.1914 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.7412 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -0.4948 9.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.0023 10.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -0.3887 8.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 0.1933 7.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 1.9452 9.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 2.0575 8.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 2.5755 10.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 1.0710 11.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 1.0847 10.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.2025 9.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 1.4446 7.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 2.5909 8.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 0.8478 9.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -0.2372 8.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 1.3311 6.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 2.4875 7.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 -0.4295 6.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 1.7099 8.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 0.0430 8.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 0.2074 7.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 2.2136 5.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 0.7232 5.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 0.6103 4.6957 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 1 0 15 16 2 0 15 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 18 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 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 65 67 1 0 51 68 1 0 68 69 1 0 69 70 2 0 69 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 78 79 1 0 79 80 1 0 79 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 3 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 14110 1 0 18111 1 1 19112 1 0 19113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 25118 1 0 25119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 29126 1 0 29127 1 0 30128 1 0 30129 1 0 31130 1 0 31131 1 0 32132 1 0 33133 1 0 33134 1 0 33135 1 0 34136 1 0 34137 1 0 34138 1 0 35139 1 0 35140 1 0 39141 1 0 41142 1 0 41143 1 0 42144 1 0 43145 1 0 44146 1 0 44147 1 0 48148 1 0 50149 1 0 50150 1 0 51151 1 1 52152 1 0 52153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 65172 1 0 66173 1 0 66174 1 0 66175 1 0 67176 1 0 67177 1 0 67178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 78194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END