HMDB0109952 RDKit 3D TG(19:0/i-13:0/a-25:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 0.2897 6.3474 7.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 5.9879 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 6.0832 7.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 5.7988 6.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 4.5339 5.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 3.8633 4.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 4.4721 3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 5.6226 2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 5.4060 2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 4.8467 3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 4.7487 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 4.1833 3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 4.0853 3.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 3.5239 4.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 2.1478 4.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 1.0963 3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.9611 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 -0.1025 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 0.1612 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 0.8315 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 -0.2399 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 -0.0901 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -0.8245 -1.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2673 -0.4227 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 0.9467 -2.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 1.3990 -3.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 0.5558 -4.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 2.7956 -4.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 3.2064 -5.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 2.6899 -6.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 1.2571 -6.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 0.5639 -6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -0.9007 -7.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 -1.6479 -6.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -3.0772 -7.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 -3.9430 -6.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -3.8021 -7.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -2.5600 -6.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -2.7557 -7.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -1.5096 -6.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -1.1139 -5.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 0.1105 -5.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 0.6208 -3.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -0.3647 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 -0.9168 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0210 -1.9043 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -1.4129 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8786 -0.5002 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 -0.1526 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5418 0.6307 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4972 0.3598 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -2.2521 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -3.0566 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -2.4562 -2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -4.5254 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -4.8323 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -6.3136 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -6.7242 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -6.2095 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -6.5946 2.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -6.0090 4.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -6.3213 5.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -5.8647 6.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -4.4298 6.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -3.7682 6.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -3.6004 6.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 5.9641 8.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 7.4564 8.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 6.0795 7.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 6.7467 5.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 4.9832 6.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 5.4458 8.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 7.1307 7.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 6.0091 6.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 6.6936 5.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 3.7205 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 4.4307 5.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 2.8173 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 3.5835 4.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 3.6200 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 4.5865 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 6.0944 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 6.4621 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 4.9253 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 6.4643 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 3.8049 3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 5.5779 4.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 4.1662 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 5.7739 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 4.9346 4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 3.2563 4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 5.0897 2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 3.4580 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 4.1892 5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 3.6613 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 2.1166 5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 1.7841 5.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 1.3200 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 0.1308 4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 1.9306 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 0.6261 3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 -0.2378 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 -1.0506 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 1.0004 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -0.3421 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -0.6220 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -0.7874 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -0.9557 -3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 3.3890 -3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 3.1783 -4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 4.3514 -5.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 3.0844 -4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 3.1987 -7.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 3.1063 -7.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.6131 -6.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 1.1769 -8.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 1.0447 -7.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 0.5847 -5.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -0.9454 -8.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -1.3968 -6.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -1.5431 -5.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -1.1357 -7.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -3.4805 -6.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -3.1655 -8.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -3.9674 -5.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -5.0494 -6.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -4.6458 -6.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -4.0103 -8.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.7053 -7.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -2.3339 -5.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -3.6589 -6.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.8460 -8.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -0.6701 -7.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.6580 -7.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -1.9649 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -0.7479 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 0.8972 -5.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 -0.0662 -5.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 1.4755 -3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 1.0864 -3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -1.2089 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 0.2023 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8068 -1.5040 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -0.0693 -3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -2.5247 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -2.6883 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9975 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 -2.3257 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 -1.2500 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -1.0151 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 0.0087 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.7571 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8045 1.4092 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1135 1.2117 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5591 0.5037 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4161 1.0944 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4803 -0.6944 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -4.9607 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -5.0296 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -4.3647 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -4.3254 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -6.7363 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -6.7108 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -6.4039 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -7.8493 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -5.0908 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -6.5980 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 -6.2445 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -7.6957 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -4.8935 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -6.3667 4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -7.4383 5.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -5.8766 4.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -6.3868 6.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -6.2188 7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -4.3250 7.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -3.1166 7.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -3.0694 5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -4.4602 5.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -2.5449 6.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -3.5687 5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -3.8778 7.0772 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 2 0 19 21 1 0 21 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 2 0 53 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 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 22104 1 0 22105 1 0 23106 1 6 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 49150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 51157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END