HMDB0069366 RDKit 3D TG(i-24:0/12:0/i-22:0) 185184 0 0 0 0 0 0 0 0999 V2000 -9.0561 -2.8597 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2381 -2.4091 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8444 -2.8977 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -2.4894 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 -3.0404 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 -2.6592 -2.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 -3.1769 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -2.8073 -3.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -3.3307 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -2.6859 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -1.2098 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.6021 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -1.2131 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 0.7466 -1.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.4231 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7626 1.7803 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 2.4271 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 2.8179 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 2.5583 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 3.4848 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 3.6136 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 2.2432 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 1.5019 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 0.0765 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1907 -0.7659 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -2.1390 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 -3.1263 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 -2.8073 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 -3.8683 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -4.0365 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -5.0593 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -5.2142 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -5.6703 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -5.8098 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -6.2476 2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -7.5913 2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -7.9951 4.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -7.0491 5.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -7.6355 6.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -6.7023 7.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -7.2202 8.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -6.5829 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 2.6062 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 3.4433 1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 3.1192 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 1.9300 2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 4.2167 3.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 3.8736 4.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 3.4166 4.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 4.4695 4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 3.8807 4.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 4.6072 3.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 4.6441 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 5.1891 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 5.2424 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 3.8635 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 3.7634 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 4.2203 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 4.1152 -4.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 4.5709 -4.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 4.4622 -6.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 4.9140 -6.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 4.7782 -8.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 5.2401 -8.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 5.0735 -10.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 5.8604 -11.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 5.4500 -11.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5895 -3.6884 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0668 -3.1769 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1143 -2.0080 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6954 -2.7372 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2229 -1.2796 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 -2.4454 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 -4.0076 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -1.3725 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -2.8109 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -4.1283 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4842 -2.5244 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 -3.0045 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -1.5298 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.7397 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 -4.2710 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -1.7487 -4.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -3.3669 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -4.4176 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -3.2472 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.0132 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -3.0798 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.7822 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -1.0176 -3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.7229 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.8977 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 2.4769 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 3.0255 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 4.5390 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 4.2722 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 4.0736 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 1.7067 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 2.4695 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 2.0191 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 1.4983 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1404 0.0506 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 -0.3310 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.7827 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -0.2708 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -2.0411 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 -2.5055 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -4.1029 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.2439 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -1.8752 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -2.6709 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -4.8314 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -3.5745 -2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -3.1193 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -4.4750 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -4.7636 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -6.0808 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -5.9135 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -4.2032 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -6.6632 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -4.9977 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -4.9094 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -6.6347 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -5.4573 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -6.2996 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -7.6556 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -8.3250 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -9.0081 4.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -8.0570 4.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -7.0368 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -6.0177 5.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 -7.7460 6.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -8.6535 6.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -5.7131 7.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -7.8201 8.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 -6.3959 9.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -7.8804 9.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 -5.6645 6.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -6.5025 7.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -7.4971 5.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 2.2781 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 3.2735 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 4.4209 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 5.1373 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 4.8003 5.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 3.1105 5.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 2.4154 4.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 3.3310 5.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 4.9765 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 5.3199 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 3.7175 5.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 2.8275 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 4.0671 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 5.6366 4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 3.5498 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 5.0920 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 4.4007 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 6.1591 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 5.9174 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 5.7263 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 3.1929 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6069 3.4970 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 4.3730 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 2.7099 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 3.6582 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 5.2829 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 4.8246 -4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 3.0789 -4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 3.9680 -4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 5.6211 -4.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.4702 -6.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 5.1490 -6.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 5.9659 -6.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 4.3034 -6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 3.7470 -8.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 5.4424 -8.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 4.7325 -8.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 6.3378 -8.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 3.9947 -10.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 6.0764 -12.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 6.7884 -10.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 5.2376 -10.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 6.4935 -11.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 5.2492 -10.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 4.7727 -11.9228 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 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 40 42 1 0 15 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 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 65 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 15 91 1 1 16 92 1 0 16 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 23100 1 0 23101 1 0 24102 1 0 24103 1 0 25104 1 0 25105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 28111 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 41135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 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 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END