HMDB0070759 RDKit 3D TG(a-25:0/18:0/i-21:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -2.9304 -1.2346 6.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 -0.3911 6.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 0.1465 5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -1.0307 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -0.5188 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -1.6647 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -2.5500 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -3.7212 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -4.6076 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -5.7889 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -5.3426 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -6.5745 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -6.2833 -3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -5.5187 -3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -5.3174 -5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.6009 -5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -3.2229 -4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -2.2414 -5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -2.6128 -6.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -0.8940 -5.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.1396 -5.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4978 1.2871 -4.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 1.0072 -3.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 2.1184 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 3.2397 -2.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 1.9750 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 1.9140 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 3.2256 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 3.2539 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 3.0846 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 4.0001 3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 4.2998 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 5.1277 3.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 4.3153 5.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 4.9024 6.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 5.2873 5.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 4.1462 5.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 4.6118 5.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 3.4852 4.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 3.8412 4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1699 2.7252 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2011 1.4145 4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8980 0.3128 3.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 0.0871 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7793 -0.9259 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8453 -2.3421 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7051 -2.6015 2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3310 -3.2462 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3768 -4.6580 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 0.8243 -6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 1.1163 -5.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 1.7223 -6.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 2.1172 -7.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 1.9334 -5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 3.3320 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 3.4860 -3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 3.1278 -3.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 4.0089 -5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 3.6630 -5.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 3.5661 -4.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 2.4788 -3.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 1.1155 -4.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -0.0348 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 -0.1260 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9176 -1.4023 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 -1.6512 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8594 -0.6134 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 -1.1157 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 -0.1743 2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -0.6285 3.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.9294 3.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -2.0125 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 0.2714 3.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.0443 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.3248 6.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -1.0027 6.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 0.4389 7.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -1.0092 6.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.7241 5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 0.8087 4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -1.5323 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -1.7127 4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.2311 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 0.0223 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.3377 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.2542 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -1.9902 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -3.0206 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -4.3351 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -3.3393 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -4.0662 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -5.0559 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -6.3650 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 -6.4628 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -4.8074 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -4.6479 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -7.2015 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 -7.1922 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -5.7042 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -7.2362 -3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -6.1729 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -4.5931 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -6.3444 -5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -4.8870 -5.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -5.2342 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -4.6058 -6.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -3.1582 -3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -2.8583 -5.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.0587 -6.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 1.7792 -4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.1239 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 1.0490 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.8100 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 1.7573 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 1.0584 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 3.1653 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 4.0430 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 4.1774 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 2.4303 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 2.9335 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 2.0039 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 3.4887 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 4.9209 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 4.8627 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.3558 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 5.4472 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 6.0389 3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 3.2825 4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 4.2086 5.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 5.7797 6.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 4.1200 7.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 5.4995 6.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 6.2308 5.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 3.3193 6.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 3.7044 4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 4.9006 6.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 5.4936 4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 3.1475 3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 2.6333 5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1048 4.0439 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4844 4.7337 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1883 3.0386 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5940 2.6229 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6785 1.5142 4.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1657 1.0157 4.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7434 -0.6082 3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9693 0.5179 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1840 1.0658 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1275 -0.1457 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8380 -0.6167 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2404 -0.9232 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -2.6848 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2906 -3.5627 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4569 -1.8149 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0815 -2.8674 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3881 -2.9205 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6889 -3.1758 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9083 -5.3774 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7791 -4.7380 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4139 -4.9777 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -0.0275 -7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.6596 -7.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 1.7880 -5.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.1725 -4.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 4.0911 -5.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 3.5373 -4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 4.5693 -3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 2.9597 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 2.0676 -4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 3.3937 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 4.1227 -5.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 5.0845 -4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 2.6991 -6.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 4.4854 -6.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5427 4.5430 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3873 3.5571 -5.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 2.5592 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 2.5310 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 1.0598 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.0365 -5.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6324 -1.0245 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6130 0.0308 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -0.2188 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6895 0.7711 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9561 -1.3191 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 -2.2709 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 -2.6526 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -1.7869 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8664 -0.4925 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 0.3767 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 -1.2282 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1519 -2.1372 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 0.8763 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -0.0796 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2459 -1.5911 4.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 0.0666 4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -1.3021 4.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -2.6522 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.6295 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -2.7324 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 0.4178 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.1103 3.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 1.1949 3.5901 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 2 0 18 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 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 46 48 1 0 48 49 1 0 21 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 69 70 1 0 70 71 1 0 71 72 1 0 71 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 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 21109 1 6 22110 1 0 22111 1 0 26112 1 0 26113 1 0 27114 1 0 27115 1 0 28116 1 0 28117 1 0 29118 1 0 29119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 50161 1 0 50162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END