HMDB0070158 RDKit 3D TG(i-24:0/i-17:0/22:0) 200199 0 0 0 0 0 0 0 0999 V2000 7.3508 -4.2742 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -4.5847 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -5.3221 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -4.5236 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -3.2388 2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.4605 3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -2.1004 3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -2.2354 4.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.8476 4.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -0.8229 5.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.2134 5.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.2922 4.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -0.8659 3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 -0.0325 3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.0810 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 0.9983 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 0.5060 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.5581 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 1.7609 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 2.9181 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 3.0991 -3.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 3.1971 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 2.2496 -3.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 4.2360 -2.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 4.1733 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 5.4458 -1.1916 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1534 6.5145 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 6.1779 -3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 5.8989 -3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 5.9577 -2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 5.5230 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 4.1357 -4.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.9288 -3.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 2.4566 -3.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 2.1830 -2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 0.7269 -2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 0.2739 -4.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 -1.1306 -4.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 -2.2028 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -2.3049 -4.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -3.4952 -3.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -3.7031 -4.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -4.9409 -3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -5.2801 -3.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -5.4700 -5.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -5.9084 -5.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -4.9411 -5.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -5.4733 -5.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -4.7000 -4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -3.3085 -5.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -2.2326 -4.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -2.1346 -3.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -0.8876 -4.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 5.3577 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 5.5492 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 5.8068 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 5.4697 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 5.7342 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 4.8196 3.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 5.1551 5.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 4.3388 5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 4.4877 5.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 3.6825 5.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 3.7918 5.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 3.0456 6.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 1.5852 6.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5416 0.7889 5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9532 0.9437 4.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 0.1157 3.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4960 0.1990 2.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5495 -0.2835 3.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5357 -0.7516 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -4.8860 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 -3.2086 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3257 -4.5728 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -5.2739 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 -3.6751 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -5.6889 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -6.2299 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 -4.2475 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 -5.1581 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -2.7794 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -2.5611 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -4.0679 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -3.9482 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -1.6156 4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -1.4593 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -2.9336 5.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -2.6216 3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -0.3793 5.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.2459 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 0.2398 6.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.4137 6.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -1.2389 6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -2.2738 4.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 0.7383 4.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -0.4255 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -1.8987 3.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -0.9880 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -0.5057 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 0.9605 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 0.5669 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -0.8944 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 2.0506 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 0.8712 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -0.4795 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 0.4987 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 2.5350 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 1.3138 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 0.8751 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 1.9581 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 2.7387 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 3.8618 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 2.1685 -4.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 3.9749 -4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 3.2625 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 4.1096 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 5.6722 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 6.8357 -2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 7.4596 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 6.2034 -4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 5.5805 -5.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 3.7914 -5.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 3.3897 -4.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 4.1435 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 4.5225 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.7858 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 2.1898 -4.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 2.8131 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 2.4118 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 0.1091 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1581 0.5722 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 0.3240 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 0.9357 -4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1390 -1.1666 -3.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -1.3086 -5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 -2.1480 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -3.1874 -3.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -2.4345 -5.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -1.3609 -4.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -4.4007 -3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 -3.3411 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -3.9102 -5.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -2.8030 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -5.8296 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -4.7503 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -6.2679 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -4.5622 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -6.2588 -5.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -4.5591 -5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -5.9851 -6.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -6.9169 -5.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 -4.8372 -3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -4.0208 -5.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -6.5058 -4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -5.6329 -6.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -4.8720 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -5.3102 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -3.0122 -4.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 -3.2699 -6.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -2.1124 -5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 -2.4396 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -2.6842 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -1.0771 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 -0.0876 -4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -0.9111 -6.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 -0.8259 -4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 4.4246 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 6.1713 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 5.7661 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 6.7922 3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.7941 3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 4.7676 3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 4.9246 5.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 6.2504 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 4.5696 6.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 3.2752 5.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 4.1651 4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 5.5701 5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 2.6347 6.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 4.0755 7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 4.8527 5.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 3.3371 4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 3.3588 5.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 3.4708 7.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 1.2106 7.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 1.3793 6.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4393 -0.2815 5.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 0.9920 4.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6928 0.5846 5.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1484 2.0183 4.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9865 -0.9691 3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 0.3150 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7474 1.2179 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4373 -0.6286 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8402 0.4611 4.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1508 -1.2249 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9760 -0.2613 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -1.1210 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1587 -1.6592 1.7968 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 50 51 1 0 51 52 1 0 51 53 1 0 26 54 1 0 54 55 1 0 55 56 2 0 55 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 2 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 1 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 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 53165 1 0 53166 1 0 53167 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