HMDB0064043 RDKit 3D TG(i-20:0/i-19:0/22:0) 194193 0 0 0 0 0 0 0 0999 V2000 0.8266 -8.1083 -5.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -8.9029 -5.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -8.9010 -4.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -7.4856 -4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -7.2871 -3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -7.7479 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -7.2678 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -7.6707 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -7.1602 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -7.6938 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -7.3113 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -5.9220 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -5.1557 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -4.7510 2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.8501 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.4610 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -2.3391 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -0.9144 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -0.0263 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.4006 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 1.7433 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.6462 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 0.5705 -1.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 2.7875 -1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 3.1256 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 4.6798 -2.8913 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4737 5.1831 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 4.8522 -0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 3.7327 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 2.7307 -1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 3.5670 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 2.1458 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 1.8585 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 2.1697 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 1.8513 5.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 2.2337 5.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.5451 5.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 2.0316 6.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 1.4131 5.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 1.9258 6.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.3024 6.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 1.8456 7.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 1.2869 6.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 1.6496 5.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 1.0894 4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5514 -0.4023 4.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 -1.1339 4.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 -2.6257 4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -0.8456 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 5.0817 -2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 5.9133 -3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 6.4458 -4.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 6.1267 -2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 7.3591 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 7.2237 -2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 8.1336 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 8.7126 -3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 7.9733 -4.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 7.2331 -5.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 6.1295 -5.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 4.7767 -4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 3.9269 -5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.4982 -4.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 1.7913 -5.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 0.3703 -4.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 0.1473 -3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -1.3252 -2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 -2.1497 -3.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -1.7596 -2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -3.6063 -3.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -8.3296 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -8.3751 -6.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -7.0079 -5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -9.9621 -5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -8.4694 -6.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -9.3914 -3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -9.4619 -5.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -7.2005 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -6.7654 -4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -6.1419 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 -7.6556 -3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -7.5525 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -8.8944 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -6.1296 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -7.6156 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -7.4048 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -8.8056 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -7.5893 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -6.0727 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -8.8357 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -7.4913 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -7.7991 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -7.9830 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -5.2804 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -5.9534 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -4.3804 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 -5.8941 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -5.6301 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -4.2285 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -3.8265 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -4.3669 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 -1.8738 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.9354 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -2.9926 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -2.6467 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.5262 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -0.9231 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -0.3541 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.0457 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.9872 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 1.7666 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.1039 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 2.7721 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 2.7436 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 2.9784 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 5.0216 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 4.9738 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 6.3360 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 3.9219 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 4.2188 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 1.8942 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 1.4344 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 2.4902 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 0.7671 3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 3.2049 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 1.5126 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 0.7547 5.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 2.4098 5.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 1.9211 7.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 3.3386 5.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 1.8474 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 0.4545 5.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 1.7308 7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 3.1266 6.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 1.6864 4.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 0.3089 6.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 3.0155 6.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 1.6591 7.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.6504 5.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 0.2051 6.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.4788 8.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 2.9383 7.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 1.7647 7.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 0.2063 6.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 1.1329 4.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 2.7401 5.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 1.3967 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 1.5153 5.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -0.7878 5.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 -0.7046 4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -0.8726 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -2.9972 5.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -2.8563 4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -3.2221 3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.7794 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 -0.5194 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -0.1294 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 6.0476 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 5.2572 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 8.2155 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 7.4666 -3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 7.1148 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 6.1258 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 9.0438 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 7.6671 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 9.6014 -3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 9.3745 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 7.3531 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 8.7036 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 8.0671 -5.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 6.9551 -5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 6.3262 -5.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 5.8627 -6.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 4.3809 -5.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 4.8473 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 4.4012 -4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 3.8546 -6.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 2.5417 -3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 1.9723 -4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.8754 -6.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 2.3498 -4.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -0.1975 -5.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.1570 -5.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 0.6923 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 0.4785 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.5475 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -1.7543 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -2.1241 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -0.7942 -3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -1.6106 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 -2.4923 -3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -3.7381 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -4.3107 -3.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -3.8812 -2.1179 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 1 0 22 23 2 0 22 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 2 0 29 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 47 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 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 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 0 25115 1 0 26116 1 6 27117 1 0 27118 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 48152 1 0 48153 1 0 48154 1 0 49155 1 0 49156 1 0 49157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 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