HMDB0110722 RDKit 3D TG(i-19:0/19:0/20:0) 185184 0 0 0 0 0 0 0 0999 V2000 -5.7097 -2.8672 -3.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 -1.7144 -3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 -1.2551 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4577 -0.1253 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 1.1923 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 1.9401 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 3.3002 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 4.0395 -2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 5.3763 -3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 6.0386 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 6.3817 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 6.9731 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 7.3534 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 7.8819 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 6.9067 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 5.6594 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 4.7038 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 3.4361 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 2.5474 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 1.2567 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 1.0226 2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 0.2136 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -0.9658 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -1.5240 0.7921 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3117 -2.9114 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -2.7785 -1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 -3.5756 -2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -4.7236 -2.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 -3.0649 -3.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -3.6052 -4.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -2.9613 -5.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -3.5708 -5.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -2.7198 -6.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -3.3049 -7.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -2.3519 -7.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -1.1637 -7.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -0.0623 -7.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 0.9749 -6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 1.6101 -6.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 2.5640 -4.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 1.7216 -3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 2.2888 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 1.2149 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 1.6659 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 0.4428 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 2.7012 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -1.5822 2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 -1.0013 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 -0.3759 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -1.1090 4.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 -2.1846 4.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9378 -2.3746 6.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 -2.8048 7.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -2.0337 7.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -2.6371 8.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -1.8767 8.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.9112 7.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -3.3393 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.2512 5.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.6187 5.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -4.5564 4.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -3.7502 4.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 -3.7428 3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -2.9326 3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 -1.5051 4.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -0.6957 4.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4155 -1.2429 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2726 -3.7488 -3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -3.2573 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 -2.5916 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 -2.0237 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.9695 -3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 -1.2169 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 -2.1512 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 -0.0126 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5174 -0.4919 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 1.3322 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 1.8698 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 1.3814 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 2.1891 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 3.1079 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0286 3.8583 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 4.2274 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 3.4308 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 5.2649 -4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5406 6.0545 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 7.0263 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 5.4889 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 7.2419 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 5.6091 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 7.9050 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 6.2202 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 6.5725 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 8.1907 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 8.1820 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 8.7800 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 7.3944 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 6.6519 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 5.1648 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 6.0485 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 4.3744 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 5.2063 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 3.8101 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 3.0290 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 3.1169 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 2.4217 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -1.7434 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -1.3013 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 -0.9159 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -3.6893 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 -3.1065 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -3.5013 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -1.9893 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.5216 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -4.7019 -4.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -3.1443 -6.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -1.8820 -5.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -3.7768 -4.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.5404 -6.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.7143 -6.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -2.6423 -7.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -4.1959 -7.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -3.6217 -6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -2.8362 -8.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -2.0490 -8.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -0.6668 -6.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -1.5890 -6.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.4361 -7.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 0.4089 -8.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 1.7415 -6.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 0.4879 -5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 0.7821 -5.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 2.1496 -6.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 3.3737 -5.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.9822 -4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 0.7489 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 1.4726 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 3.0667 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 2.5752 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.8498 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 0.4183 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 1.9403 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.3215 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 0.5510 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -0.4758 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 3.3340 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 2.2658 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 3.2780 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -0.1378 4.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -1.2334 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 -1.9556 4.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 -3.1733 4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -1.3891 6.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 -3.0693 6.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -3.8970 6.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 -2.9367 8.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -0.9658 7.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.1568 6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -2.5203 9.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -3.7135 8.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.2452 9.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -0.7997 8.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -1.5038 6.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -1.3033 7.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -3.7851 8.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -3.9587 6.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -2.5053 6.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -2.8768 5.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -5.1005 6.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1996 5.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -4.1497 3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -5.5876 4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -2.7063 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -4.1924 5.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 -3.3694 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -4.7807 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -3.3703 4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -2.9378 3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -1.0416 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.3892 5.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 -0.5672 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 0.3277 4.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -0.5095 6.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -1.3225 6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 -2.2015 5.5804 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 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 2 0 27 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 43 44 1 0 44 45 1 0 44 46 1 0 24 47 1 0 47 48 1 0 48 49 2 0 48 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 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 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 23107 1 0 23108 1 0 24109 1 1 25110 1 0 25111 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 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 45143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 46148 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 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END