HMDB0070710 RDKit 3D TG(a-25:0/21:0/14:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 -4.3465 3.4858 -6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 4.6029 -7.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 5.9360 -7.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 6.2810 -5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 7.6124 -5.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 7.6400 -5.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 6.5956 -4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 6.7089 -4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 5.7041 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 5.9054 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 4.8478 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9224 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 3.8841 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 2.4691 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 2.0971 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 0.6551 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -0.2998 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -1.7613 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -2.6361 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -4.0616 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -5.0003 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -4.4955 3.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -6.3527 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -7.2311 2.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8524 -7.7127 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -6.6588 1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -5.7964 2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.9365 3.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -4.6761 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -3.8951 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -2.7076 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -3.1584 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 -2.2921 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4572 -1.1760 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -0.0393 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 1.0945 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 0.6731 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 1.6346 -2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 2.8959 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 3.9152 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 5.2226 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -8.4556 3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 -8.4096 4.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -7.8194 4.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 -7.2039 3.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -7.8822 5.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -6.8130 5.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 -5.4735 5.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -4.8492 5.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -3.5171 5.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -2.2978 5.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -2.0951 6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -0.6531 5.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -0.4791 4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -1.3667 3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 -1.1684 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 -2.0235 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -1.9338 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 -0.5548 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -0.6502 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3659 0.6724 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 1.5616 -2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.8929 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 0.5214 -3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -0.1779 -3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -0.6352 -5.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 0.5205 -6.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.3057 -5.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -2.4979 -4.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 2.5210 -6.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 3.5651 -6.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 3.5316 -5.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 4.7453 -7.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 4.3800 -8.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 5.9074 -7.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 6.6809 -7.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 5.4847 -4.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 6.3959 -5.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 7.8697 -4.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 8.3840 -5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 7.5698 -6.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 8.6315 -4.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 5.5688 -4.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 6.8475 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 6.5478 -5.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 7.7483 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 5.8287 -3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 4.6821 -3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 6.8958 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 5.8464 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 3.8646 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 5.0510 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 5.9259 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 4.8517 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 4.0508 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 4.0508 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 1.8335 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 2.2330 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 2.7333 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 2.3134 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 0.5950 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 0.4743 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -0.1070 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.1077 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 -1.9726 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -1.9444 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -2.3425 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -2.3747 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -4.1871 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -4.3079 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -6.6657 3.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -8.3161 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -8.3926 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 -4.0141 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -5.1523 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -4.5832 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -3.5799 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -2.0638 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.1719 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -3.7797 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3028 -3.9948 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5053 -2.9863 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4071 -1.8561 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -1.5007 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4785 -0.7112 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3610 0.4631 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -0.2314 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 1.8625 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 1.4771 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 0.3750 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -0.3260 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 1.9280 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 1.0520 -3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 3.3120 -3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 2.6351 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3684 4.2424 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 3.6014 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 4.9588 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 5.7856 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 5.7100 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -9.0943 3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -9.0801 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -8.9037 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -7.9691 6.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -6.7126 4.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -7.1183 6.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -5.6030 7.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 -4.8037 5.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -4.7491 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -5.5860 5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -3.3484 5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -3.6705 6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -2.1871 4.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.3637 5.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -2.1191 7.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -2.7322 5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 0.0249 6.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -0.4672 6.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -0.4946 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 0.5732 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -2.4502 3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -1.1103 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -1.4700 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -0.1092 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -3.0722 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0922 -1.7502 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 -2.5592 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -2.4339 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 0.1159 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2446 -0.1453 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 -1.2014 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 -1.2957 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 0.5054 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 1.2002 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 2.4806 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 1.8285 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -0.0071 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 1.6348 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -0.1677 -4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.4389 -4.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -1.0891 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 0.4593 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -1.4194 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.6533 -6.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 1.4291 -5.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 0.2858 -6.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -0.6067 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -1.6573 -6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -2.2047 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.9261 -4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -3.2615 -4.5456 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 42 1 0 42 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 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 24111 1 1 25112 1 0 25113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 67184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END