HMDB0069192 RDKit 3D TG(i-22:0/22:0/20:0) 203202 0 0 0 0 0 0 0 0999 V2000 -1.2197 -0.5461 -5.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -1.9169 -6.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -2.7623 -5.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -2.2216 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -3.1851 -4.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -3.3897 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -4.4531 -2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -4.6018 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -5.7747 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -5.9891 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -7.2450 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -8.4318 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -8.4640 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -8.7387 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -8.4962 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -8.7924 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -8.3007 2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -6.9041 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -5.8349 2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 -5.9834 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -4.6919 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -4.2180 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -4.7693 -0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -3.1712 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -2.5549 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7540 -2.7105 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -2.1592 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -2.0104 2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -2.3796 2.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.4324 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -1.2737 5.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 -0.7484 6.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 0.5183 6.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 1.8090 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 1.9621 4.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 3.3662 4.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 4.4425 4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 4.1461 3.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 5.2692 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 5.0204 2.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 6.2021 3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 7.4714 2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 7.3811 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 7.1570 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 7.0335 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 8.2483 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 8.0483 -3.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 6.8349 -3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 -1.0423 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -0.5395 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 0.7968 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 1.5769 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 1.4508 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 2.9531 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 3.1365 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 2.7158 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 2.7915 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 2.5047 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 2.3894 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 2.2208 2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 1.1830 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 1.5536 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 0.3627 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 0.7624 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 1.4301 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 0.6737 -2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 1.5992 -3.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 0.9025 -4.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 1.8678 -5.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 1.1356 -6.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 2.0663 -7.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 2.5924 -8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 1.2319 -8.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 0.2028 -6.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -0.5366 -4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.1933 -6.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 -2.4241 -6.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -1.7634 -7.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -2.8368 -4.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -3.7854 -6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -1.2170 -5.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -2.1874 -6.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -4.1855 -5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -2.8842 -4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -2.4707 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -3.7200 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -4.1435 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -5.4233 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -4.8300 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.6809 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -6.6495 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -5.4818 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -5.1342 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -5.9329 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -7.4123 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -7.1124 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -8.3624 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -9.3931 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -7.5867 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -9.3370 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -8.1438 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 -9.8043 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -7.4702 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -9.1591 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -9.9506 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -8.6496 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0948 -8.6619 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -8.8851 3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 -6.8757 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -6.5836 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -5.7064 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -4.8782 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 -6.1452 3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -6.8282 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 -4.9030 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -3.8883 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -2.9330 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -2.1058 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -3.7697 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -0.5075 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -2.1402 4.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -2.3763 5.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.8761 4.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -0.6590 7.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -1.5375 7.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 0.5738 7.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 0.4627 6.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 2.5839 6.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.1695 6.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 1.7435 4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 1.3112 4.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 3.3676 3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 3.5759 5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 5.3871 4.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 4.6401 5.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 3.2334 4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 4.0055 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 5.4364 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 6.1920 3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 4.7077 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 4.1537 3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 6.0948 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4496 6.3403 4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 8.2518 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 7.8379 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 8.3669 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 6.6141 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 7.9501 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 6.1929 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 6.1247 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 6.8815 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 8.3989 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 9.1714 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 7.8879 -3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 8.9623 -3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 6.6184 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 7.0414 -3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 5.9884 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -0.5564 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -0.8910 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 1.0193 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 1.4435 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 3.4448 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 3.3777 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 2.6477 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 4.2478 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 1.6763 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 3.3556 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.8277 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.0417 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 1.5671 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 3.3262 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.5600 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 3.3465 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 2.0341 4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 3.2410 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 0.9248 3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 0.2221 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 1.9310 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 2.3822 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -0.4793 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 0.0449 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4894 1.3244 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -0.2027 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 2.4165 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7629 1.6541 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -0.2292 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 0.3696 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 2.5413 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 1.8813 -4.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.7031 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 0.0018 -5.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 2.2226 -6.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 2.7381 -5.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.2368 -6.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 0.8872 -5.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 2.8974 -7.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 1.8291 -8.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 3.4994 -7.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 2.9849 -9.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 0.2818 -7.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 1.0074 -9.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 1.7496 -8.7266 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 2 0 28 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 45 46 1 0 46 47 1 0 47 48 1 0 25 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 25117 1 6 26118 1 0 26119 1 0 30120 1 0 30121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 45151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 48158 1 0 49159 1 0 49160 1 0 53161 1 0 53162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END