HMDB0118655 RDKit 3D CL(8:0/12:0/13:0/i-16:0) 189188 0 0 0 0 0 0 0 0999 V2000 6.5293 -10.2396 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5575 -10.7767 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -9.8703 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -10.4275 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -9.6128 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -9.4976 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -8.6695 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -8.4075 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -7.7197 -3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -6.4021 -3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -5.1918 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -5.2321 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -4.0543 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -4.0311 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 -2.8893 -1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 -1.8747 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -0.6477 -0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2034 -0.7290 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 0.4856 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 0.4854 -1.6395 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9106 1.6162 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 -0.9827 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2191 0.6209 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2318 0.3433 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 0.4429 2.3002 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6754 -0.4343 2.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -0.0176 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 -0.0376 4.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 -0.5800 5.3427 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.5532 -1.9922 5.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 0.4271 6.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -0.5060 4.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 0.5863 4.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 0.7841 3.8354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4450 2.1790 4.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 3.0293 4.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.3770 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 4.9409 4.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 5.1929 4.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 6.6285 4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 7.5474 4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 7.1269 3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 7.0894 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 8.3919 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 8.2184 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.1626 3.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -0.5124 2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.1329 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -1.5041 2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.4500 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.5276 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 -2.5294 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -2.7419 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -2.7355 -3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -2.9294 -4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -2.9281 -5.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -3.0888 -6.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -4.3476 -6.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -5.6019 -6.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 0.1596 -1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 1.4041 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 1.7553 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 2.3374 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 1.9914 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 3.0569 -3.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 3.2713 -3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 4.3483 -3.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 4.7081 -3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 5.2420 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 4.3656 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 3.0724 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.0303 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.2165 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 3.2272 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 3.2551 3.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 4.3316 4.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 1.9304 4.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -10.1718 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3738 -10.9718 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 -9.2780 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 -11.7863 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -10.8316 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -8.8662 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -9.8597 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -11.4829 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -10.4604 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -8.5548 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -9.9346 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -10.5248 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -9.0240 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -9.2131 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -7.7447 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -9.4956 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -8.1361 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -8.4188 -3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -7.6575 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -6.1956 -4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -6.4130 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.9196 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -4.2746 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -6.1073 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -5.4116 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -1.6747 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 -2.4111 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0201 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -1.5511 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 -0.8830 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8731 -1.0086 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -0.6527 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 1.0695 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8520 1.4906 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2996 -0.0403 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -1.0373 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5857 0.6779 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5908 1.2915 6.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 0.6353 5.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 1.4756 4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 1.0538 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 2.4757 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 2.1048 5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 5.1259 5.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 4.8982 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 6.9294 5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 6.7714 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 8.5498 3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 7.5983 5.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 7.8977 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0935 6.1763 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 6.3095 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 6.7629 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 8.8581 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 9.1463 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 7.4810 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 9.1742 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 7.8439 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.2884 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -2.5417 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -0.4904 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -1.5877 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 -2.2829 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -3.5266 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -1.6448 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -3.3972 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -3.7346 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -1.9944 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -3.5436 -3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 -1.7235 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -3.9111 -4.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -2.1414 -4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -3.7551 -5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -1.9639 -5.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -3.1109 -7.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 -2.2260 -6.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 -4.3456 -7.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 -4.3445 -5.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -6.4140 -7.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -5.9392 -5.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -5.5846 -7.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.4976 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 3.3363 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 1.0072 -3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.9343 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 2.9437 -5.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 4.0293 -3.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 3.6343 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 2.3628 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 5.3163 -3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 4.0857 -5.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 5.4830 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 3.8617 -3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 5.5341 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 6.2562 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 4.9468 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 4.3732 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 2.6351 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 3.2948 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 1.0643 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 1.6515 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 1.2381 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 2.4688 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 4.2269 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 2.8749 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 3.3179 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 5.3474 3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 4.2545 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 4.1765 5.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 2.1476 5.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 1.5258 3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 1.2314 4.3436 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 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 34 46 1 0 46 47 1 0 47 48 2 0 47 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 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 17 60 1 0 60 61 1 0 61 62 2 0 61 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 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 75 77 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 0 2 82 1 0 3 83 1 0 3 84 1 0 4 85 1 0 4 86 1 0 5 87 1 0 5 88 1 0 6 89 1 0 6 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 8 94 1 0 9 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 0 11100 1 0 12101 1 0 12102 1 0 16103 1 0 16104 1 0 17105 1 1 18106 1 0 18107 1 0 22108 1 0 24109 1 0 24110 1 0 25111 1 1 26112 1 0 27113 1 0 27114 1 0 31115 1 0 33116 1 0 33117 1 0 34118 1 6 35119 1 0 35120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 45135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 57152 1 0 57153 1 0 58154 1 0 58155 1 0 59156 1 0 59157 1 0 59158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 70173 1 0 70174 1 0 71175 1 0 71176 1 0 72177 1 0 72178 1 0 73179 1 0 73180 1 0 74181 1 0 74182 1 0 75183 1 0 76184 1 0 76185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 M END