HMDB0071035 RDKit 3D TG(a-25:0/20:0/i-16:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 4.9659 5.9536 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 5.2444 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 6.2842 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 5.7480 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 4.9915 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 4.5578 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 3.6922 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 3.2307 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 2.4054 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 1.1059 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 0.1694 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -1.1117 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -2.1126 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -3.3431 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -4.4098 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -3.6955 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -4.5701 2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -4.0984 4.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -2.9547 4.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -1.6143 4.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -1.2755 3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -0.4618 5.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 0.7990 4.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9895 1.7855 5.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 1.2399 6.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.7897 5.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 0.8656 4.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 0.1706 6.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -1.3114 6.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 -2.1508 6.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 -2.0041 6.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -2.9456 6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 -4.3831 6.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 -4.6163 5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -4.4983 4.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 -4.5422 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -4.4902 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 -4.3299 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7149 -4.3331 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -3.9852 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9336 -4.0842 -3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -3.5667 -4.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -4.2389 -4.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -3.6456 -6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -4.2745 -6.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -3.7060 -7.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -4.1292 -8.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -3.8986 -7.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -4.4973 -8.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -4.4937 -5.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 -4.1497 -5.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 1.3946 4.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.4098 3.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 0.5070 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 1.6306 2.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -0.6994 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 -0.5621 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 0.1922 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 -0.5273 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 0.0352 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 1.4233 -2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 1.8120 -4.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 3.1681 -4.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 3.5810 -5.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 4.9306 -5.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 6.0300 -4.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 7.2892 -5.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 8.5047 -4.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 9.6580 -4.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 8.4071 -3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 6.3301 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 6.7682 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 5.1687 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 4.7539 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 4.4525 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 6.9733 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 6.9059 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 6.5268 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 5.0221 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 5.5706 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 4.0336 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 4.0213 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 5.4992 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 4.3575 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 2.9069 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 2.7199 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 4.1665 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 2.1886 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 3.0279 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 1.1957 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 0.5735 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -0.0427 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 0.5780 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -0.9387 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -1.5469 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -1.6504 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -2.3803 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -3.8277 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -3.0720 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -5.2329 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 -4.7399 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -3.1635 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -2.9373 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -5.0556 3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -5.4824 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -4.9799 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -4.0091 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -2.8975 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -3.1821 5.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 0.6943 3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 2.0100 6.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 2.7239 4.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 0.5276 7.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 0.5297 5.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -1.6157 6.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -1.5908 5.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -3.2216 6.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 -2.0114 7.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 -2.1895 5.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 -0.9627 6.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6791 -2.8101 6.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -2.7755 7.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 -5.0348 6.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -4.5841 7.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 -5.7036 4.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -4.0661 4.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 -5.4071 4.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7148 -3.6215 4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -3.7149 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -5.4763 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0652 -5.4469 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1705 -3.6169 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -5.2180 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -3.4644 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4587 -3.5167 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 -5.3066 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -4.7860 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -3.0333 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -3.4247 -3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 -5.1444 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 -2.4700 -4.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9509 -3.7654 -5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 -4.0778 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -5.3213 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9309 -3.9237 -7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.5536 -6.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 -5.3747 -6.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -4.0550 -5.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -2.5723 -7.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -3.8836 -8.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -3.6508 -9.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -5.2560 -8.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -2.8023 -7.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -3.9798 -7.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -5.5704 -7.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -4.2925 -9.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -5.5946 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -4.0809 -5.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -4.8073 -5.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -3.0985 -5.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -4.3907 -4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 2.3317 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 1.5817 4.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.2397 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -1.3918 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -0.1675 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -1.6030 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 1.2027 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 0.1935 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.6640 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 -1.5724 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -0.6334 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.0551 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 2.1702 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 1.3951 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 1.0622 -4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 1.8352 -4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 3.8904 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 3.2464 -3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 2.8568 -6.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 3.6305 -6.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 4.8704 -5.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 5.2632 -6.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 5.8114 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 6.2089 -5.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 7.4741 -6.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 7.1551 -4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 8.7692 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 9.3422 -4.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 10.5815 -4.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 9.7772 -5.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 7.6927 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 9.4145 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 8.2438 -2.5732 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 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 38 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 50 51 1 0 23 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 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 23110 1 6 24111 1 0 24112 1 0 28113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 51159 1 0 51160 1 0 51161 1 0 52162 1 0 52163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END