HMDB0070180 RDKit 3D TG(i-24:0/a-13:0/i-21:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -0.6212 0.1806 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -0.5578 -1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.1072 -2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.1769 -4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -0.6949 -3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.1602 -4.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 1.1612 -3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 1.3843 -2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 1.2013 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.9349 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 3.4415 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 3.9679 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 3.7792 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 4.1564 1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 3.2507 1.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 3.1366 3.3336 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9254 4.2858 4.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 4.3839 4.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 3.7737 4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 2.8510 5.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 4.1268 4.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 3.1960 4.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 3.6190 4.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 2.7490 5.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 3.0832 4.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 2.9072 3.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 3.1077 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 4.4204 2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9138 4.5840 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9154 4.6635 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 3.5978 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 2.2401 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 1.3171 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 1.7956 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 0.8753 -3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 1.3656 -5.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 2.7540 -5.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 2.7350 -4.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 4.0698 -4.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 4.6278 -6.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 5.9847 -6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 6.4096 -7.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 7.0284 -5.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 1.8170 3.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 1.0709 4.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -0.2063 4.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -0.7353 4.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.9895 4.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.7427 3.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -2.7955 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.5493 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -4.6222 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -5.4035 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -4.5488 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -5.3945 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -4.4612 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -5.1787 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -5.8453 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 -4.8979 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 -5.7458 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -4.9644 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -4.1756 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -5.0395 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -4.2697 3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -3.2305 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -2.4837 4.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -3.8025 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 0.2225 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 1.2324 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -0.2435 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -0.7005 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -1.6151 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 1.1273 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -0.5276 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -0.0934 -4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.1920 -4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -1.7071 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -0.9022 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9040 -4.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -0.2323 -5.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 1.9153 -3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 1.3847 -4.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 2.4387 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 0.7592 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.1017 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 1.5117 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 1.7024 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 1.7031 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 3.9735 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 3.6464 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 5.0630 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 3.5198 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 3.5098 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 5.2701 3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 4.2955 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 4.1444 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 5.1429 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 2.1426 4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 3.3791 6.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 3.4864 3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 4.6727 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 1.6887 4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 2.7655 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 4.1292 4.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 2.3989 5.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 3.5638 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 1.8642 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 2.8989 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 2.3218 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 5.2723 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 4.5886 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4665 5.5122 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6364 3.7626 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 5.6362 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 4.8465 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 3.9183 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 3.6156 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 2.2325 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 1.8355 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 1.3169 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6109 0.2996 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2675 1.9528 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 2.7667 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 0.6517 -3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0275 -0.1053 -3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 1.4495 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.6153 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.9515 -6.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 3.4593 -4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 2.3669 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 1.9594 -5.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 4.7426 -4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 3.8922 -4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 3.9586 -6.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 4.7421 -6.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 5.9857 -5.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 6.8743 -7.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 5.5456 -8.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 7.1871 -7.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 8.0058 -5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 7.0660 -6.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 6.8957 -4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 1.1342 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 1.7964 4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -0.3343 5.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -1.7334 5.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -2.3258 4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -1.1080 3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -2.3352 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -3.4844 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -2.7999 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -3.9455 2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -4.1871 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -5.3451 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -5.8312 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -6.2702 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -3.7954 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -4.0793 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -6.2258 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 -5.8579 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.9632 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -3.6865 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -5.9204 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -4.4291 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -6.2948 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 -6.7017 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -4.2101 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -4.2836 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -6.5027 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -6.3264 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 -4.3221 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 -5.7245 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -3.3388 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 -3.6627 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -5.7720 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -5.6100 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -3.7402 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -4.9956 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -2.4682 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.9607 3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 -1.6578 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -3.1418 4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -4.6848 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -3.9580 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -3.0072 2.3782 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 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 65 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 16 93 1 6 17 94 1 0 17 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 23100 1 0 23101 1 0 24102 1 0 24103 1 0 25104 1 0 25105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 42137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END