HMDB0067424 RDKit 3D TG(i-21:0/18:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 -0.4479 -3.0913 6.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -2.1017 5.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -2.9107 5.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -2.1331 5.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -1.3449 4.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -2.2139 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.2796 1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -1.9491 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -2.6214 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -3.2860 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 -4.0530 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -3.4137 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -3.0926 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -2.3294 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -0.9037 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.5387 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.9922 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 1.2958 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 0.3443 -3.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 2.5648 -3.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 2.9204 -4.7144 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1636 3.1581 -4.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 4.1151 -3.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 4.4104 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 3.8431 -4.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 5.3862 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 4.6345 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 3.7414 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 2.9500 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 3.7494 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 2.8658 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 2.1062 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 1.1864 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0733 0.4408 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9461 -0.4096 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 -1.1478 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3538 -1.9771 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3279 -3.0804 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 -4.0016 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5059 -5.2233 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -5.1888 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 -4.8261 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -4.8572 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -4.5190 -3.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 -4.5339 -4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -4.2441 -5.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -5.2748 -6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -2.8468 -5.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -2.5863 -7.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 4.0420 -5.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 5.1390 -4.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 6.3753 -4.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 6.5769 -5.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 7.4410 -3.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 7.7930 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 6.5291 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7698 6.8781 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 5.6619 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7789 4.7167 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 3.4497 -1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 2.6444 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4152 1.3942 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7501 1.5493 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6578 2.3370 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7102 1.6460 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 2.4038 3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 1.6876 4.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 2.4123 5.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 1.7442 6.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 0.3270 7.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -0.2811 7.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -0.2674 7.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.7215 8.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -3.7681 7.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -3.7052 5.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -2.5469 6.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -1.4139 6.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -1.5706 5.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -3.4710 6.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -3.6929 5.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -2.8467 5.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -1.3961 6.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -0.7831 4.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -0.6126 4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -2.6953 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 -3.0138 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -0.7988 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.4970 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -2.6898 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.2444 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -1.7238 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -3.1941 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -3.9700 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -2.5101 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -4.5361 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -4.9670 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -2.6958 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -4.2797 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -4.1285 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -2.6160 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -2.9290 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -2.4173 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -0.3253 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 -0.5011 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 -1.1123 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.6947 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 1.2525 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 1.5380 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 1.9916 -5.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 2.1944 -4.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 3.5972 -5.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 6.0677 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 5.9300 -3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 5.4010 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 4.0905 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 2.9927 -2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 4.3599 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 2.2052 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 2.3368 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 4.4925 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 4.3304 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 2.1926 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 3.4942 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 1.4728 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0887 2.8202 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 0.5126 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 1.8561 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 1.1739 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -0.2082 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -1.1457 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7060 0.2786 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0274 -0.3393 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 -1.7203 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -1.3762 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 -2.5053 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5386 -3.6071 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 -2.5587 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 -4.3075 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0258 -3.4331 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 -6.0373 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5418 -5.6980 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -4.5072 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -6.1926 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 -5.6894 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 -3.9539 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -4.1407 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -5.8640 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -3.5810 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -5.3358 -4.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -3.7375 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -5.5492 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -4.3179 -5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 -4.9453 -6.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -6.2971 -5.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -5.3661 -7.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -2.7495 -5.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -2.1094 -5.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -2.3328 -7.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -3.4418 -7.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -1.6992 -7.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 3.7013 -5.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 4.2218 -6.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 7.1363 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 8.3467 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 8.2262 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 8.5011 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 6.0097 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 5.8756 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 7.6108 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 7.3802 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4894 6.0525 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 5.2067 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 4.4389 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3841 5.2150 -3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5373 3.6690 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5922 2.8446 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 3.2493 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 2.3358 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7474 0.7229 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6095 0.8323 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1123 0.5364 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5031 2.0244 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6667 2.2811 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4258 3.3986 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 0.6465 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 1.4464 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5822 2.3596 4.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2111 3.3971 3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 1.5443 4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 0.6526 4.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 3.4624 5.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4476 2.4502 6.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 1.8115 6.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 2.3338 7.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 -0.3038 6.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7411 0.3289 7.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.2846 8.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -0.8539 7.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -0.7521 6.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 0.7328 7.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -2.0670 9.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -2.3562 7.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -1.7187 8.7959 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 21 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 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 21109 1 6 22110 1 0 22111 1 0 26112 1 0 26113 1 0 27114 1 0 27115 1 0 28116 1 0 28117 1 0 29118 1 0 29119 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 47153 1 0 47154 1 0 47155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 50161 1 0 50162 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