HMDB0070987 RDKit 3D TG(i-24:0/a-25:0/13:0)[rac] 197196 0 0 0 0 0 0 0 0999 V2000 -4.9735 -1.3777 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 -1.8468 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -3.0622 -2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 -4.0527 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -5.3618 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 -5.7174 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -5.5205 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -4.2087 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -3.2822 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -1.9523 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 -1.0193 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -1.4639 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -1.6157 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.5393 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.7631 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -0.6592 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -0.5053 -0.7153 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3218 0.6227 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 1.8429 -0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 2.9508 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 2.7388 -2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 4.2370 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 5.3023 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 4.9091 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 5.9322 -2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 6.3476 -3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 7.3821 -4.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 6.8562 -4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 5.7744 -5.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 5.1671 -5.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 4.4018 -4.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 3.2049 -4.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 2.4106 -3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 3.1091 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.1139 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 2.6553 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 3.8873 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 4.3867 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 4.7028 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 5.7457 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 7.0146 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 8.1134 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 9.3294 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 8.4460 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -1.6718 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -2.2323 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 -1.7089 -1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -3.3868 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -3.6769 -3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -4.7661 -4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -6.0737 -4.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 -7.1065 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 -7.2091 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -6.3618 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -6.8846 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -6.1142 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -6.7196 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -6.1413 3.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -4.7104 3.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -4.5864 4.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -3.2088 5.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -2.1723 3.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -0.7718 4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.4165 5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.4727 4.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -0.1163 5.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -1.0691 6.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -0.8207 7.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 0.5458 8.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -1.0982 7.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -0.3342 6.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -1.4765 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -1.9834 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 -0.3050 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -1.0326 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -2.1965 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -2.5389 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -3.3795 -3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 -4.1626 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -3.5390 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -5.9631 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 -5.9363 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -6.8379 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -5.2729 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -6.0234 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -6.2250 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -4.4003 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -3.7078 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -3.7303 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -3.1198 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -2.1747 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -1.6168 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -0.0256 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -0.8127 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -0.7255 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -2.4528 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -1.5040 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 0.2743 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -0.2412 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 0.7376 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 0.3549 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 4.6237 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 4.1250 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 6.2547 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 5.4593 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 4.6738 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 3.9656 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 5.6336 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 6.8563 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 5.5350 -4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 6.8980 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 7.6619 -5.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 8.2889 -3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 7.7260 -4.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 6.5382 -3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 5.0679 -5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 6.2595 -6.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 4.4967 -6.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 5.9729 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 4.0640 -4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 5.0418 -3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.5187 -5.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 3.4425 -4.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 1.5420 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 2.0611 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 3.9783 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.4084 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 1.1907 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 1.7917 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 1.9037 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 2.8926 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 4.7020 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 3.8020 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 3.6614 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 5.3184 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 5.0459 3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 3.7702 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 5.3890 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 5.9699 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 6.9161 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 7.3723 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 7.7624 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 10.1195 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 8.9939 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 9.6799 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 8.0835 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 9.5548 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 7.9902 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 -3.1150 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 -4.2832 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 -3.7991 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -2.7158 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -4.9357 -4.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -4.3351 -5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -6.5407 -5.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 -5.8814 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -7.4794 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 -8.0926 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -7.0069 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -8.3205 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -6.2855 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -5.3528 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -7.9470 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -6.8340 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -5.0650 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -6.0902 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 -6.6941 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -7.7953 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -6.7424 4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -6.3297 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -4.3862 4.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -4.0609 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -4.8308 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -5.3621 5.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -3.0261 5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 -3.1364 5.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -2.3281 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -2.1872 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -0.7005 5.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -0.0909 3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -1.1044 6.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 0.6483 5.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 0.2284 3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.4819 4.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 0.9238 6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -0.1108 5.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -1.1085 7.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -2.1236 6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 -1.5418 8.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 1.2801 7.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.4748 9.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 0.8464 8.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 -0.9453 8.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -2.2136 7.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -0.9299 5.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -0.1517 6.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 0.6884 6.1644 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 2 0 13 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 2 0 20 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 42 43 1 0 42 44 1 0 17 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 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 16 97 1 0 16 98 1 0 17 99 1 1 18100 1 0 18101 1 0 22102 1 0 22103 1 0 23104 1 0 23105 1 0 24106 1 0 24107 1 0 25108 1 0 25109 1 0 26110 1 0 26111 1 0 27112 1 0 27113 1 0 28114 1 0 28115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 43143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 44148 1 0 48149 1 0 48150 1 0 49151 1 0 49152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 52157 1 0 52158 1 0 53159 1 0 53160 1 0 54161 1 0 54162 1 0 55163 1 0 55164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 69190 1 0 69191 1 0 69192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END