HMDB0070251 RDKit 3D TG(i-24:0/10:0/22:0) 179178 0 0 0 0 0 0 0 0999 V2000 -7.6293 3.4612 -4.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 3.3627 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 4.6222 -4.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 4.5560 -3.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 3.3969 -4.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 3.4021 -3.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 2.2209 -4.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 2.2933 -3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 1.4677 -4.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 0.0351 -4.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -0.9231 -5.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -1.2361 -4.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.8260 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -2.1341 -2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -2.8055 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -3.1349 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -3.8821 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -5.2135 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -6.0457 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -5.4764 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 -6.4264 3.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 -5.8800 4.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -6.3505 6.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -4.9568 4.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -4.5074 6.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -3.4845 5.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9397 -3.0760 6.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -2.1189 6.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -1.5617 7.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.9486 8.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -0.5437 7.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 -0.4970 5.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.6343 5.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 0.7558 3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 0.8509 3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 1.0678 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 2.4411 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 3.5071 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 4.9263 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 5.0909 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 4.6069 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 5.2718 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 4.5061 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 5.0027 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 4.0671 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 4.3510 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 3.2996 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5567 3.5936 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 2.5942 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 1.1935 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 0.8629 2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 1.5205 3.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9883 -0.6580 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.4399 5.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -2.4153 3.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -3.3784 3.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -1.3225 2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -1.3718 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -1.2861 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 -2.2638 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -1.9899 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -2.9991 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -2.9545 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -3.1654 -2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 -2.1567 -3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2909 3.7070 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9492 2.4640 -4.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 4.2268 -4.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 3.2590 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 2.4567 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 4.7489 -5.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 5.5014 -3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 4.4962 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 5.4874 -3.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 2.4191 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 3.4882 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 4.3430 -3.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 3.1673 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 2.2667 -5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 1.3451 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 3.4124 -3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 2.1706 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 1.9035 -5.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.8843 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.2028 -4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.3862 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -0.5871 -6.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.9085 -5.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -2.1657 -5.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.5213 -4.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -1.0607 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -2.7935 -3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -2.7916 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -1.1874 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -3.6823 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0733 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -2.1767 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -3.7641 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -3.2466 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -3.9757 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -5.7727 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -4.9589 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -6.1485 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -7.0918 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -4.4863 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -5.3778 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -7.4007 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -6.5841 3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -5.3233 6.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -4.0596 6.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -4.0719 5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 -3.9865 7.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -2.7214 7.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.8242 7.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 0.4715 7.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -1.4396 5.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -0.3970 5.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 1.5919 5.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 0.3545 5.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -0.0720 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 1.7129 3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 1.5684 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -0.1448 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 0.3350 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.8675 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 2.4764 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 2.4421 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 3.2881 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 3.4159 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 5.1143 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 5.5868 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 4.4553 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 6.1388 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 3.5168 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 4.8330 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 5.2348 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 6.3290 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 3.4509 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 4.4153 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 5.0205 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 5.9987 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 3.0163 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 4.1318 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 5.3574 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 4.3891 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 3.4592 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 2.3029 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8978 4.5906 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 3.7714 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6140 2.9738 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6667 2.6043 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 0.8155 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 0.5697 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2696 0.9405 3.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 0.7654 4.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 1.7619 3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 2.3598 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -1.0637 4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5636 -1.1913 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 -0.7903 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -1.2312 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -0.3546 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -0.6670 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 -2.4040 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.3836 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.2340 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -3.3085 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -2.0129 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -0.9832 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -2.1373 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -4.0267 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6217 -2.8817 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 -3.7438 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 -1.9997 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -4.2106 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -3.1656 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -2.5469 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -1.1952 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 -1.8861 -4.2361 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 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 6 27112 1 0 27113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 51154 1 0 52155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 53160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END