HMDB0068453 RDKit 3D TG(i-22:0/i-13:0/i-24:0) 188187 0 0 0 0 0 0 0 0999 V2000 3.0948 4.0962 8.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 3.6846 9.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 2.6862 10.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 3.0335 9.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 3.9996 8.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 3.2683 8.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 4.1593 7.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2477 4.6326 5.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 5.5132 5.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 5.8955 3.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 6.7818 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 7.4020 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 6.8281 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 6.0954 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 4.7978 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 3.8081 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 2.4881 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 1.4941 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 1.8332 2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 0.6258 2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.9966 3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -0.1949 3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.1063 4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -1.0993 4.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -1.1074 4.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -2.2600 3.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -3.2955 3.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -4.5522 2.9282 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7347 -5.0155 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -4.2416 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -4.5043 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -5.4440 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -3.8124 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -3.8777 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -3.1049 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 -1.6306 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -0.7529 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -0.9281 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 0.0633 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 -0.1731 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 0.8377 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 0.7635 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 1.6790 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6772 1.4957 -2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1462 1.5380 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 2.7740 -4.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 2.6321 -5.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 2.4227 -6.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 2.2837 -8.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 1.1155 -8.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 0.9860 -9.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3551 0.7945 -10.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -0.1899 -9.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -4.7607 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -5.8005 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -6.4722 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -6.3044 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -5.4880 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -4.2637 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -4.6499 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -3.3897 -3.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -3.6698 -4.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -2.3342 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -2.4173 -6.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -3.2993 -7.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -3.3475 -8.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -3.9109 -7.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -1.9415 -8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 3.9507 8.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 5.1297 8.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 3.4397 7.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 4.5450 10.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 2.0660 11.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 2.0340 10.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 3.2884 11.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 2.7062 10.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 2.1472 8.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 4.2185 7.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 4.9259 9.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8224 2.4053 7.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 2.8791 8.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 5.0141 7.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8796 3.5516 6.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 5.2646 6.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 3.7526 5.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9334 5.0574 4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2752 6.4682 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 6.2241 4.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9031 4.8912 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7131 6.3234 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 7.6546 3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 8.2663 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 8.1471 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 6.2304 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 7.7053 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 6.7891 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 5.8852 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 4.8290 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 4.4459 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 4.3368 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 3.7064 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 1.9499 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 2.5827 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.1889 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 0.5457 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 2.6168 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 2.0204 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -0.2379 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.3198 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 1.8763 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 1.2576 4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -1.0189 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.3973 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 0.5361 5.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 0.9354 3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -2.8675 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -3.4825 4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -5.3402 3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -6.0659 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -4.9134 3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -2.7659 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -4.3187 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -3.4966 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -4.9633 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -3.4174 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -3.2605 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.3555 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -1.4768 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.3293 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -0.7064 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.9294 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.7750 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 1.0849 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 -0.1548 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 -0.2512 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -1.2025 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 1.8693 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 0.6963 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 -0.2836 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 0.9629 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 2.7578 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5720 1.5220 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6018 2.1516 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1613 0.4548 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 0.6273 -4.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1231 1.5762 -4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 3.6856 -4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 2.9961 -3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 3.5891 -6.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 1.8512 -5.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 3.2294 -6.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5741 1.4285 -6.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 2.2691 -8.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 3.2016 -8.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 1.1947 -7.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 0.2136 -8.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 1.8873 -10.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 0.7519 -10.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3590 1.6566 -11.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -0.1096 -11.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.1842 -9.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -0.1826 -11.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -1.1359 -9.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -7.3069 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -6.6328 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 -6.1168 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 -5.1492 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 -3.7518 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -3.5875 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -5.3269 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 -5.1998 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -2.7258 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -2.8669 -3.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -4.2113 -3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -4.2643 -5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.6531 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -1.8134 -5.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -2.8080 -5.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -1.4373 -6.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -4.3167 -6.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -2.8359 -7.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -3.9945 -9.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -4.6930 -6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -3.0724 -7.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 -4.3363 -8.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -1.4769 -8.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -1.9634 -9.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -1.2737 -8.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 2 0 31 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 28 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 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 27116 1 0 27117 1 0 28118 1 1 29119 1 0 29120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 50155 1 0 50156 1 0 51157 1 0 52158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 53163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END