HMDB0109769 RDKit 3D TG(i-19:0/i-12:0/i-24:0) 176175 0 0 0 0 0 0 0 0999 V2000 4.0145 -3.0197 -3.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -3.1869 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -4.6341 -1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -2.5539 -2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -2.6984 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -1.9429 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -2.1912 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -1.4191 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 0.0443 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 0.9333 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.3585 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 3.3954 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 4.6993 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 5.9541 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 6.1655 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 6.0073 3.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 6.3437 5.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 6.0971 6.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 4.6119 6.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.3473 6.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.9091 6.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.9503 5.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.9042 4.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 2.9264 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 4.0748 3.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 2.6064 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 3.5416 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 3.0677 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9675 2.7200 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 1.6246 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 0.3016 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 0.1494 -0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -0.7660 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -0.7471 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -1.6652 3.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -3.1089 3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -3.8152 3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -5.3358 3.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -6.1786 3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -6.4069 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -7.1969 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -7.4538 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -8.3600 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -8.0269 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -6.8263 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -6.5163 -3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -7.6903 -4.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -7.3582 -6.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -7.0939 -5.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -6.1827 -6.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 4.1728 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 3.9585 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 2.8269 -2.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 5.1280 -3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 4.7004 -4.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 4.0401 -5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 4.7218 -4.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 5.2729 -3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 5.9265 -3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 6.4906 -2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 7.1570 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 7.7426 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8731 8.7864 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 6.7461 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -3.9856 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -2.3687 -4.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -2.5323 -3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -2.6503 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -4.9927 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -5.2584 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -4.7532 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -1.5071 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -3.0847 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -3.7895 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -2.3567 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -0.8579 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -2.2223 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -3.2748 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -2.0022 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -1.6683 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -1.8109 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 0.2889 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 0.2623 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 0.7550 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.6498 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 2.5178 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 2.6231 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 3.2221 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.3105 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 4.6633 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 4.7149 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 6.7874 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 6.1991 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 5.5135 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 7.2320 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 6.7313 3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 5.0069 3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 5.7520 5.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 7.4089 5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 6.6756 5.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 6.4647 7.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 4.0467 5.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 4.2008 6.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 4.8190 7.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 4.8336 5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 2.7806 7.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 2.5978 7.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 0.9004 6.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.9280 5.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 0.9225 3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 1.7968 4.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 4.4930 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 3.8644 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 2.2038 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 2.5130 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 3.5991 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 -0.6210 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.7736 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -1.0429 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 0.3116 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -1.4368 4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.3015 3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -3.4450 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -3.5725 4.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -3.5816 4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -3.6285 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -5.6003 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -5.5400 4.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -7.2338 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -5.8243 4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -7.0300 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -5.4712 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -6.6053 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -8.1533 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -7.8463 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -6.4509 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -8.5887 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -9.3900 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -7.8212 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -8.9154 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -5.9189 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -7.0232 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -6.4496 -3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -5.5922 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 -7.8557 -4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -8.5854 -4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -8.2719 -6.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -7.3679 -6.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -7.7477 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -6.0159 -5.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -5.2577 -6.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -6.3586 -6.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -6.0868 -7.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 5.8980 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 5.5198 -3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 5.5547 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 4.0035 -5.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.0096 -4.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 3.7157 -6.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 4.0436 -5.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 5.5380 -5.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 6.1218 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 4.5884 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 6.7619 -4.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 5.2086 -4.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 5.7609 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 7.3174 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 6.3563 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 7.9393 -3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 8.3265 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 9.7653 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 8.9824 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 8.4165 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 6.5562 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 7.2140 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 5.8022 -0.4648 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 48 50 1 0 28 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 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 27112 1 0 27113 1 0 28114 1 6 29115 1 0 29116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 49148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 50153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END