HMDB0064656 RDKit 3D TG(i-20:0/i-21:0/i-22:0) 200199 0 0 0 0 0 0 0 0999 V2000 0.8621 6.1154 -8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 5.1646 -8.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 5.2412 -7.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 3.7567 -8.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 3.2255 -7.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 1.8449 -7.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 1.0748 -6.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 0.7373 -5.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 1.7739 -4.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 2.6972 -4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 3.7562 -3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 4.7884 -3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 5.7802 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 5.2021 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 6.3285 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 5.8038 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 5.1138 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 6.0128 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 5.3496 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 4.2950 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 3.0324 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 2.1597 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 1.1846 1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 2.2631 2.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 1.3347 3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.3285 4.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6082 2.6133 5.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 2.7540 5.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 2.7685 5.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.6504 3.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 2.9252 6.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 2.9519 5.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.6785 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 1.6405 3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 2.6911 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 2.8686 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 1.8569 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 0.5929 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 -0.3864 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -1.6439 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -2.6844 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -3.9566 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -4.9790 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -6.2605 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -6.1698 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -5.6459 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -5.5836 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -4.6840 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -5.1176 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 0.2007 5.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.8006 5.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -0.6373 4.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.9924 5.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -2.0363 7.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -1.8773 6.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -2.8698 5.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -2.5580 5.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -3.3989 4.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 -2.9928 4.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -3.6467 3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -3.2393 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -3.7606 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -5.2436 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 -5.7728 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -5.3182 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 -5.7819 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -5.2760 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8330 -3.8029 -3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -2.9750 -4.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 -3.0288 -5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9894 -2.0883 -6.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 -4.3757 -6.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 7.0657 -8.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 5.7083 -8.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 6.4253 -7.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 5.5051 -9.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 6.0904 -7.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 4.3296 -7.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 5.4638 -6.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 3.7684 -9.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 3.0934 -8.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 3.9606 -7.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.3585 -6.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 1.8954 -8.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.2989 -8.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 0.0727 -7.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 1.5030 -6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -0.0212 -5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 0.0724 -4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 2.2020 -4.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 1.2731 -3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 2.0773 -3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 3.1320 -5.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 3.2862 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 4.2723 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 4.4455 -3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 5.4174 -4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 6.6166 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 6.2634 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 4.3902 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 4.7688 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 6.7927 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 7.1225 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 6.6657 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 5.0929 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 4.8765 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 4.1580 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 6.8038 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 6.6339 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 4.9805 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 6.1485 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 4.0170 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 4.7546 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 3.0206 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 2.3967 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 0.3035 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 1.4050 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.1973 3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 3.4214 4.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 2.8787 5.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 3.8191 6.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 2.0620 6.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 3.8218 4.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 3.1257 6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 1.4631 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 0.8615 5.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 1.9179 4.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.6212 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 2.6279 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 3.7134 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 3.8435 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 3.2044 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 2.3017 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 1.6819 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 0.0822 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 0.8168 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -0.6079 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 0.0680 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -1.3388 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -2.0162 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -2.2750 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -2.8586 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -3.7591 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -4.4024 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -4.5349 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -5.1905 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -6.6734 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -6.9560 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -5.5822 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -7.1904 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -6.3862 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -4.6825 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 -6.6168 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -4.3955 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -5.1749 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -3.7404 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -4.0463 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -5.6814 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 -5.2565 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -2.1817 6.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -2.8948 5.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -3.0321 7.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -1.2417 7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -0.8557 6.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -1.9992 7.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -3.9213 6.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 -2.8027 4.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -1.4852 5.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -2.8012 6.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -3.3466 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -4.4756 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -3.3234 5.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -1.8971 4.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 -3.3062 2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -4.7344 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -3.6731 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.1383 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 -3.2930 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 -3.3872 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -5.6941 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -5.6195 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 -5.4827 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -6.8942 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -4.2180 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -5.7133 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 -6.9008 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -5.4606 -4.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -5.6777 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 -5.7462 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 -3.4883 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 -3.4796 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 -3.1081 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 -1.8928 -3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 -2.6069 -5.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -2.1712 -6.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -2.4072 -7.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 -1.0499 -6.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -4.2805 -7.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9239 -5.0340 -5.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 -4.8474 -6.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 47 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 25116 1 0 25117 1 0 26118 1 6 27119 1 0 27120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 49159 1 0 53160 1 0 53161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END