HMDB0070270 RDKit 3D TG(i-24:0/a-13:0/i-14:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 9.3508 3.5141 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 2.8162 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 3.2586 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 4.7621 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1596 2.5557 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 2.8405 -2.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 2.0958 -3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 2.2753 -4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 1.8791 -4.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 0.4850 -4.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 -0.2926 -3.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -1.7119 -3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.7878 -3.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -0.7735 -2.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -2.9469 -3.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -3.1798 -3.1445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3647 -3.4294 -4.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -2.2025 -5.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -1.9286 -6.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -2.8678 -7.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.5352 -7.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 0.0395 -7.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 1.5062 -7.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 2.2541 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 2.0516 -5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.6567 -4.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 2.2675 -2.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.6409 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 2.1156 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 2.3533 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 1.7981 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.3303 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.3843 3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.3761 4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.1362 5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -1.2203 6.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 -1.8828 5.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0438 -2.0616 6.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -2.9269 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -3.1930 8.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6984 -1.9959 8.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9087 -2.4950 9.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 -1.3004 9.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -4.1910 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -4.5236 -1.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -5.4785 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -5.9374 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -6.0260 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -5.4898 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -4.0257 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 -3.6565 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.2634 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -1.1762 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 0.1934 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 0.5149 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 1.8828 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 2.2851 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 2.4338 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 3.5150 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 2.9086 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2586 3.1203 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 4.5924 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 3.3486 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 3.0116 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 1.7297 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 3.0604 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9477 5.2299 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2964 4.9639 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 5.0900 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1178 2.8167 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 1.4603 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 3.9247 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 2.5021 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 1.0698 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 2.6392 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 1.6214 -5.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 3.3045 -5.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 2.4365 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 2.3981 -5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0653 -5.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 0.4923 -4.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -0.4398 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 0.1557 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -2.3006 -3.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 -2.1559 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -2.1928 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -4.1639 -5.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -3.8288 -4.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 0.1076 -6.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -0.5481 -8.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -0.1162 -6.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -0.5191 -7.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 1.5592 -8.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.9359 -7.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 2.0053 -6.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 3.3584 -6.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 2.6769 -4.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 1.0195 -4.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 3.7455 -4.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 2.2068 -4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 1.1405 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 2.7015 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.2226 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 3.7399 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.1077 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 2.7893 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 1.8980 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 3.4352 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 2.3955 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 1.9074 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -0.1284 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 0.1877 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -1.4042 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 0.1786 3.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 0.6798 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -0.8613 3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -0.6913 5.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 -2.1754 5.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 -1.8100 7.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -0.1850 6.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -1.3549 4.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -2.8910 5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -1.0953 6.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -2.6217 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -3.9262 7.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -2.4783 8.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -3.8410 7.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -3.8350 9.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9476 -1.2779 8.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8765 -2.2317 10.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8553 -2.1011 9.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0224 -3.6124 9.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -2.0635 10.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4743 -0.7671 10.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -0.6549 9.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -5.1187 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -3.7818 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -6.0856 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -7.1308 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -6.1258 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -5.6903 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -3.4408 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -3.8264 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 -3.9993 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 -4.3261 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 -2.1825 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 -2.0912 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -1.2975 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -1.2817 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 0.9362 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1937 0.1652 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 -0.2076 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 0.6018 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 2.6634 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1750 1.8088 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 3.2465 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 1.5437 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 1.5267 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 3.2902 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 4.4387 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 3.7125 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 2.4105 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5456 2.7599 3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 4.0088 3.5520 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 3 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 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 41 43 1 0 16 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 16 86 1 1 17 87 1 0 17 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END