HMDB0045841 RDKit 3D TG(20:0/24:1(15Z)/20:0) 201200 0 0 0 0 0 0 0 0999 V2000 0.5626 4.5325 -3.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 3.9286 -4.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 2.5436 -4.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 1.8698 -5.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 0.4995 -5.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 0.4747 -6.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -0.9406 -6.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -1.1171 -7.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -2.5847 -7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -3.2326 -7.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -2.6674 -6.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -3.1569 -4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -2.6534 -4.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -2.9515 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -4.4032 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 -4.5292 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -5.9122 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 -5.9629 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -7.2692 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -7.4249 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -6.2063 3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -6.1774 5.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 -4.8562 5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -4.3338 4.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -3.0420 4.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -5.0072 4.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 -4.1963 3.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -4.2934 4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -3.5052 4.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -3.4885 5.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -4.2546 6.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -2.7738 5.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -1.9682 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -1.2702 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -0.4380 3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 0.6927 3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 1.7274 4.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 2.8673 3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 3.8740 4.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 5.0790 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 4.7396 3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 6.0025 3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 5.7022 2.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 7.0311 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 6.9560 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 6.3449 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 7.0488 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 8.4774 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 9.1002 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 9.1104 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -4.6241 2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -3.9968 1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -4.4024 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -5.3755 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -3.8939 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -4.2433 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -3.6218 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 -2.1927 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -1.0867 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -0.8917 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 0.5226 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 0.6698 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 2.0686 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 2.4209 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.9823 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.5649 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 0.3636 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 1.1553 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 0.9918 -2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 1.3990 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 2.8295 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7800 3.2265 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8514 3.0630 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 3.9650 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 5.5820 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 4.6392 -3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 4.6003 -5.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 3.8041 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 1.9576 -3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 2.6719 -5.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 2.5068 -6.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 1.7611 -4.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.1606 -4.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -0.0345 -6.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 1.0316 -7.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 0.9764 -5.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -1.4258 -7.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -1.4892 -5.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -0.6880 -8.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -0.6087 -6.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 -3.1302 -8.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -4.3361 -7.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 -1.5793 -6.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -3.0423 -6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -4.2646 -4.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -2.7557 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 -3.0341 -4.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -1.5496 -4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -2.3746 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -2.5864 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -4.9681 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -4.8250 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -4.2978 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -3.7937 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -6.0920 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 -6.6787 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 -5.7575 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -5.0891 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -7.2911 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -8.1173 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 -8.3623 3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -7.3825 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -5.3004 3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -6.1203 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -7.0313 5.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -6.3556 5.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -4.1330 5.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -4.9511 6.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -3.1593 3.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -5.3509 4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -4.0729 5.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 -2.0692 6.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -3.4553 5.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.2281 4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -2.6487 3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 -2.0155 5.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 -0.5963 5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -1.0819 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 0.0154 3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 0.3103 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 1.2401 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 1.3112 5.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 2.1860 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 3.3762 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 2.4784 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 3.3174 5.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 4.1848 5.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 5.7541 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 5.7302 5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 4.1779 4.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 4.0607 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 6.6388 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 6.5523 4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 5.1109 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 5.1335 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 7.6627 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 7.5150 3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 7.9952 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 6.3283 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 6.3225 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 5.2917 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 6.9457 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 6.5275 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 8.4657 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 9.0831 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 10.1606 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 8.5734 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 9.2674 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 9.9563 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 8.1932 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -5.7170 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -4.6214 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -2.8544 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -4.4602 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -3.8351 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -5.3363 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 -4.1494 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.9163 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 -2.0801 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -1.9523 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -0.9115 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -0.1268 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -1.5352 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -0.9154 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 0.5490 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.2210 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.1017 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 0.5447 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 2.7490 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 2.3820 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 2.0159 3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 3.5349 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 2.6231 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 2.3416 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.1399 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 0.2751 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -0.7336 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 0.6502 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 2.2503 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 0.8221 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 -0.0456 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 1.6630 -3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 0.7195 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 1.3310 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 2.9587 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 3.4511 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0174 2.5310 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 4.2789 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4233 2.1436 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3498 2.9930 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5175 3.9499 -1.7206 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 2 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 49 50 1 0 27 51 1 0 51 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 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 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 27119 1 0 28120 1 0 28121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 50159 1 0 50160 1 0 51161 1 0 51162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 69192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 72197 1 0 72198 1 0 73199 1 0 73200 1 0 73201 1 0 M END