HMDB0105115 RDKit 3D TG(16:0/i-24:0/i-19:0) 188187 0 0 0 0 0 0 0 0999 V2000 -1.1557 -1.0527 -11.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 0.0043 -11.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 1.2508 -10.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 0.8858 -9.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 2.0657 -9.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 1.6110 -7.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 2.7812 -7.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 2.4611 -5.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 3.7324 -5.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4888 3.7224 -4.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 3.5325 -2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 4.5319 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 4.6922 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 3.8274 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 2.4069 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 1.7807 -3.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 2.5031 -4.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 0.4174 -3.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -0.3407 -4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.8050 -4.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 -1.7713 -3.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -1.4413 -4.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -1.3715 -3.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -1.6104 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -1.0489 -3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -1.2032 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -2.5187 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -3.6598 -3.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -4.1505 -3.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -4.8448 -3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -6.1750 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -6.9516 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -6.5838 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -6.6689 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -5.8562 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -4.3660 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -4.2178 2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -2.7796 2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -2.0623 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -0.6172 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 0.2412 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -0.5468 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -2.0960 -3.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 -3.0235 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -3.7823 -4.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -3.1834 -3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -3.0516 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9206 -3.1635 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 -3.0059 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 -3.0369 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -2.8752 3.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -1.5897 3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -1.4431 4.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -0.1880 4.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 0.0246 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 1.3014 6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 1.6515 7.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 2.9054 7.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 3.3790 8.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 4.6389 8.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 4.2713 7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 5.2366 6.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 5.9770 7.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 6.9735 8.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 8.0625 7.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 9.1314 8.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 9.8597 9.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 8.7252 9.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -1.8268 -12.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.5665 -10.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.6615 -12.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.4845 -10.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 0.2076 -12.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 1.6395 -11.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 1.9640 -10.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 0.0703 -9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 0.4773 -9.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.7445 -8.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 2.5753 -9.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 0.7348 -7.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 1.2832 -7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 3.1892 -7.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 3.5941 -6.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 1.8494 -5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 1.8143 -6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 3.9688 -6.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 4.6038 -5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 2.9214 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1269 4.6671 -3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 3.6420 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 2.4571 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 4.5934 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 5.5543 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 4.7286 -3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 5.7637 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 4.2971 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 4.1115 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 1.9565 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 1.9572 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -0.0459 -5.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -0.3428 -5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -2.4179 -5.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -2.7076 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -0.9521 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 0.1287 -3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -1.3216 -4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -0.7781 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -0.4632 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 -2.4735 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 -2.7615 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -4.4952 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 -3.3108 -3.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -4.9825 -4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -3.4798 -4.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -5.0647 -4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -4.1946 -2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -6.0130 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -6.7472 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -6.9814 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -8.0716 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -5.5125 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -7.1708 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -7.7679 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -6.6826 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -6.2488 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -5.9707 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -3.8369 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -3.9917 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -4.7505 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -4.6709 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -2.7513 3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -2.3099 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -2.0699 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -2.6188 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -0.1743 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.6350 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -0.2934 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 1.1751 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -1.5248 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 0.1938 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -0.2839 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -2.4094 -3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 -4.1672 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 -3.9203 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -2.1202 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -4.1363 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 -2.3690 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -3.8838 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -2.1014 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 -4.0221 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -2.2512 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.7631 3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8920 -2.9055 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -1.7265 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -0.7371 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -2.3214 4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.5111 5.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -0.1928 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 0.7070 4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 0.1257 6.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.8206 6.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 1.2287 5.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 2.1479 5.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 0.8024 7.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 1.8363 8.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 3.6661 6.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 2.5528 6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 2.6219 8.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 3.5654 9.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 4.8853 9.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 5.4001 7.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 3.2945 7.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 3.9231 6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 5.9431 5.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 4.6508 5.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1798 6.5761 6.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 5.3154 7.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 6.5912 9.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 7.5251 8.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 7.5667 7.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 8.5248 6.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 9.9569 7.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 10.8769 9.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 9.9846 8.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 9.3109 10.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 7.8188 9.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 8.5922 10.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 9.5351 9.6145 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 2 0 16 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 2 0 23 25 1 0 25 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 40 42 1 0 20 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 19100 1 0 19101 1 0 20102 1 6 21103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 0 26108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 41136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 42141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END