HMDB0068037 RDKit 3D TG(i-22:0/a-17:0/i-20:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -6.2460 9.1093 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 10.1502 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 10.3204 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 10.7664 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 8.9996 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 9.1553 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 7.9253 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 7.4627 3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 6.2219 3.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 5.7572 4.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 4.4892 5.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 4.1003 6.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 2.8508 6.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 1.6917 6.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.4025 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -0.7153 5.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -0.5431 4.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -0.8287 3.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -0.0217 3.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.2261 2.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2695 -0.6784 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -0.4118 2.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.9605 2.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -1.8012 2.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 -0.4727 4.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 -1.0758 5.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -2.5002 5.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -3.5420 4.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -3.5570 4.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -4.7342 3.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -4.7131 3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -5.8927 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -5.8913 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -7.0549 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -7.0623 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -5.8453 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -5.8459 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -4.6102 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -4.5127 -2.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -4.4705 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 -4.3775 -2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 -4.3352 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 -4.2460 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3912 -2.9727 -2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1960 -3.9935 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 1.6510 2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 1.8699 0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 3.0941 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 4.0098 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 3.3834 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 2.3875 -2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 1.0261 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.2074 -3.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 -1.1872 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -2.0033 -4.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -1.3929 -5.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -2.1922 -6.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -2.3479 -6.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -1.0477 -6.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -1.3495 -6.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -0.1361 -6.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 0.7776 -5.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 0.0959 -3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 1.0778 -2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 0.4774 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.0556 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -0.6297 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 1.0277 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 9.1964 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 8.0851 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 9.2888 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 9.8436 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 11.1047 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 11.0449 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 11.5437 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 9.8853 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 11.2340 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 8.6377 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 8.2789 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 9.4334 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 9.9451 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 8.2182 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 7.0992 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 8.2624 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 7.2876 3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 6.5398 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 5.4156 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 5.4910 5.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 6.5208 5.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.6722 4.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 4.7101 4.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 3.9585 6.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 4.9771 7.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 2.7152 7.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 3.0507 6.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 1.5188 6.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.8825 4.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 0.2741 7.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 0.5453 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 -1.6513 5.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.8491 6.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.0673 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -1.7005 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -0.4247 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 0.6232 4.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4812 -0.5725 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 -0.5193 6.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.7001 5.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -2.6603 6.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 -2.7248 5.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -3.7617 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -4.5342 5.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -3.8112 5.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -2.6111 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -5.6594 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -4.6240 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -4.8521 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -3.7672 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -6.8487 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -5.7964 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -4.9733 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -5.9824 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -7.0478 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -8.0217 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -7.0591 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -7.9942 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -4.9623 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -5.7975 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -6.7847 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -5.8265 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -4.4780 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -3.7427 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -5.4406 -3.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -3.6663 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -5.3084 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -3.5125 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -5.2628 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -3.4282 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -3.4154 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7529 -5.1952 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 -5.1474 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4227 -2.5348 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -2.2006 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 -3.1409 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 -3.2096 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 -4.8756 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1535 -3.5342 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 1.8813 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 2.3856 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 4.3422 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 3.6199 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 2.8580 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 2.2535 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.0644 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 0.5660 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.7470 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 0.1881 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -1.7181 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 -1.1978 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -3.0006 -4.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -2.1985 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -0.3671 -5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.3507 -5.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -3.1543 -7.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.5812 -7.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -2.8885 -7.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -2.9667 -5.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -0.4131 -7.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.4868 -5.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -1.8960 -7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.0177 -5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -0.4786 -6.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.4339 -7.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 1.6408 -5.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.1976 -5.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -0.7872 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -0.3053 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 1.9765 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 1.3982 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 1.2922 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3249 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -0.8865 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -0.0572 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -1.6572 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -0.6780 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 0.7688 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 1.1694 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 2.0145 -0.6428 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 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 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 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 20 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 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 4 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 16100 1 0 16101 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 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 44142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 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