HMDB0124680 RDKit 3D CL(10:0/10:0/i-12:0/21:0) 201200 0 0 0 0 0 0 0 0999 V2000 3.8423 -4.2746 -5.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 -4.1650 -4.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -5.2490 -3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -5.2427 -3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -6.3882 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -6.5574 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -5.3589 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -5.6122 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -4.3942 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -4.6057 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 -3.3606 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -3.5920 1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -2.5418 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 -1.2229 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5504 -0.2657 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 0.1851 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 0.9719 3.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 2.2299 3.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 3.0941 3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 4.2786 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 5.2327 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 6.1426 3.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 5.2813 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 6.3082 1.6670 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5534 7.1308 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 6.5037 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 7.2765 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 8.4967 -1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 6.8174 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 5.6524 -3.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 5.9571 -3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 4.7771 -4.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 4.4357 -5.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 3.2593 -6.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 3.4022 -6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 2.2018 -7.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 1.9507 -8.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 0.7453 -9.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 3.1397 -9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 5.6829 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 6.6726 2.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 5.9398 2.6379 P 0 0 0 0 0 5 0 0 0 0 0 0 3.8851 6.7755 3.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 4.4460 3.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 5.6341 1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 4.3600 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 4.1247 0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6460 4.9857 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 2.6840 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 2.3987 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 0.6712 -1.2314 P 0 0 0 0 0 5 0 0 0 0 0 0 6.9977 0.1882 -2.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 0.2585 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 0.0677 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 0.0126 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -0.2677 -1.0402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9005 0.1517 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 0.5602 -1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -0.0121 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.2024 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 0.8769 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 1.6147 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 0.6170 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.2424 3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 0.1655 4.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 0.7048 5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 1.2950 5.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 0.2462 5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -0.8710 6.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -1.3963 -0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -1.4531 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -0.3597 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -2.6970 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -3.3459 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -4.6302 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -4.3573 4.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -5.6935 4.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -5.4200 6.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -6.7057 6.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -7.5950 5.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -8.8599 6.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -3.6602 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -3.8947 -6.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -5.3313 -6.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -4.1462 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -3.1788 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 -6.2241 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -5.2008 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -5.2557 -4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -4.3049 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -7.3312 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 -6.2163 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -7.4150 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -6.8687 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -4.5245 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -5.0647 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -6.5284 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -5.8186 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -4.2088 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -3.5515 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -4.8112 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -5.4752 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -3.1803 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -2.5084 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -4.5089 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 -3.8792 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5682 -2.9195 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -2.3864 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -0.7710 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 -1.4258 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 0.6471 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 -0.6906 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -0.7132 4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 0.8192 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 1.1947 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 0.3189 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.9751 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 2.7997 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 2.4996 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 3.4904 4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 3.9077 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 4.8695 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 6.9891 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 8.0897 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 7.4982 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 6.5155 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 7.6675 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 4.7879 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 5.4683 -4.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 6.1875 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 6.8619 -4.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 5.0981 -4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 3.9230 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 4.2477 -5.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 5.3135 -6.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 2.2988 -6.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 3.2145 -7.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 3.4897 -5.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 4.2897 -7.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 2.4223 -7.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 1.2720 -6.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 1.7564 -8.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.3753 -10.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 -0.0837 -8.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 1.0018 -9.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 2.9138 -10.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 3.2580 -9.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 4.0674 -9.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 5.1465 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 5.0205 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 4.3591 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 3.5644 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 4.2201 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 4.4665 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 5.8260 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 2.0275 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 2.4160 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -0.6611 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -0.6414 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 1.0418 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.6212 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.9299 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -0.6979 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 1.5781 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.2462 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 2.1590 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 2.3827 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 0.1703 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -0.2239 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.6419 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 2.0819 3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 -0.1501 4.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -0.6689 4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -0.1665 6.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 1.3963 6.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 1.5806 6.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 2.1535 5.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -0.2206 4.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 0.6547 5.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -1.5177 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -0.4357 7.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -1.4903 6.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -2.5183 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -3.4112 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -2.6701 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -3.7178 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -5.0782 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -5.2913 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -3.7782 4.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -3.7804 4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -6.3219 4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -6.1801 5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -4.9603 5.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -4.7416 6.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -7.1764 7.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -6.4364 7.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -7.0600 5.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -7.9085 5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -9.5088 6.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -9.4087 6.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -8.5428 7.7676 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 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 2 0 27 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 37 39 1 0 24 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 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 2 0 59 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 68 69 1 0 56 70 1 0 70 71 1 0 71 72 2 0 71 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 80 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 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 15111 1 0 15112 1 0 16113 1 0 16114 1 0 17115 1 0 17116 1 0 18117 1 0 18118 1 0 19119 1 0 19120 1 0 20121 1 0 20122 1 0 24123 1 1 25124 1 0 25125 1 0 29126 1 0 29127 1 0 30128 1 0 30129 1 0 31130 1 0 31131 1 0 32132 1 0 32133 1 0 33134 1 0 33135 1 0 34136 1 0 34137 1 0 35138 1 0 35139 1 0 36140 1 0 36141 1 0 37142 1 0 38143 1 0 38144 1 0 38145 1 0 39146 1 0 39147 1 0 39148 1 0 40149 1 0 40150 1 0 44151 1 0 46152 1 0 46153 1 0 47154 1 6 48155 1 0 49156 1 0 49157 1 0 53158 1 0 55159 1 0 55160 1 0 56161 1 1 57162 1 0 57163 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 65173 1 0 66174 1 0 66175 1 0 67176 1 0 67177 1 0 68178 1 0 68179 1 0 69180 1 0 69181 1 0 69182 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 79196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END