HMDB0068415 RDKit 3D TG(i-22:0/a-17:0/22:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 7.7571 -5.9381 4.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3240 -6.3721 4.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 -7.5301 3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 -7.8963 3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -9.0442 3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -8.7476 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -7.6059 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -7.7386 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -6.4542 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 -6.4760 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -6.6114 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -5.5082 2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -5.8928 4.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -4.9771 5.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -4.7169 5.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -3.8103 7.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 -2.4783 6.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.3096 6.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -1.0870 4.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -1.8683 4.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -1.3237 2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -1.4008 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.2167 0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -1.6542 2.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -1.7495 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -0.5470 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7193 0.6838 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 1.2174 2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 2.3872 2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.8691 2.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 3.2120 3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 4.3079 3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 3.7500 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 3.1458 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 2.6176 2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 3.6579 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 3.0776 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 4.0047 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 4.2032 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 2.8320 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 2.9394 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 1.5668 -3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.6106 -3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -0.8103 -3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -1.3265 -3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -1.2898 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -1.7832 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -3.2129 -3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -4.1812 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -4.0537 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -5.5848 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -0.8499 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -0.6974 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -0.3046 -2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -0.9739 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 -0.6179 -3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 0.7575 -4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 1.8796 -4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 2.2095 -2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 3.4412 -3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3028 4.6992 -3.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 4.9698 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 6.1061 -2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 7.4875 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 7.9295 -3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 7.6885 -5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4762 8.0854 -6.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 7.7310 -7.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7323 7.3966 -6.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1801 7.9864 -8.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9851 -4.9776 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4632 -6.6938 4.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9543 -5.7935 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -6.6791 5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -5.5085 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -8.4052 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -7.2816 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -6.9988 3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -8.2580 4.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -9.9193 3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -9.3253 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 -8.6065 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -9.6667 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -7.5483 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -6.6272 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -7.8833 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -8.6149 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -5.5637 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -6.4231 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -5.5499 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -7.2985 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -6.5812 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -7.6168 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -5.3258 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -4.5763 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -6.0599 3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -6.9116 4.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -5.4788 5.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -4.0366 4.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -5.7784 6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -4.4891 5.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -3.7268 7.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -4.4263 7.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -2.1371 8.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.5120 6.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.9347 6.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -0.4202 6.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -1.2035 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.0052 4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -2.9200 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.8905 4.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -1.9471 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -0.2953 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -2.0829 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 -2.5822 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.2998 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 1.5226 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 0.5329 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 3.7253 4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 2.6708 4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 4.7978 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 5.0067 3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 2.9415 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 4.5757 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 3.9019 3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 2.2705 3.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.7907 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 2.2856 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 3.9462 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 4.5518 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 2.0551 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 3.0710 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.5550 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 4.9813 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 4.6221 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 4.8482 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 2.4514 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 2.1415 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 3.6121 -4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 3.3497 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 1.6708 -4.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 1.2551 -4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 0.5304 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 0.9101 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.7785 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -1.4264 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -2.3660 -4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -0.7229 -4.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 -0.1966 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.7620 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.6557 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -1.1775 -3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -3.3834 -4.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 -3.4561 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -3.9522 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -3.4062 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -5.0446 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -3.6355 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -6.3055 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -5.6205 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -5.7817 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4254 -0.7121 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -2.1340 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -1.3249 -4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.9465 -4.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.0788 -3.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 0.7227 -5.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 2.8288 -4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 1.7779 -5.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 2.2879 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.3800 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4948 3.6587 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9707 3.2926 -3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 5.5081 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 4.6312 -4.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 5.0664 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 4.0112 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 6.0888 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 5.8223 -3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 8.2389 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 7.7004 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6693 7.6082 -3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 9.0796 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 6.6676 -5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 8.3547 -4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 9.1925 -6.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 8.3645 -8.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 6.6435 -7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 7.7882 -6.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6025 6.3127 -6.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 7.5037 -6.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 7.6591 -8.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 9.0852 -7.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1984 7.5926 -8.2477 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 1 0 22 23 2 0 22 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 2 0 29 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 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 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 67 69 1 0 69 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 25114 1 0 25115 1 0 26116 1 6 27117 1 0 27118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 48154 1 0 49155 1 0 50156 1 0 50157 1 0 50158 1 0 51159 1 0 51160 1 0 51161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 68187 1 0 68188 1 0 68189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END