HMDB0094224 RDKit 3D DG(20:0/0:0/i-24:0) 144143 0 0 0 0 0 0 0 0999 V2000 19.4851 -1.4836 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5795 -0.4610 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1459 -0.8737 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5188 -1.1308 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5199 0.0332 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8213 1.2157 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3810 0.9161 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5654 0.4529 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1609 0.1546 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 1.1455 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 1.9664 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4935 1.2450 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3592 0.3587 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0547 1.1115 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9496 0.1813 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 0.8706 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 1.5575 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 2.2091 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 2.9354 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 2.0292 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 2.4950 1.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 0.6648 0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.2404 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -1.6351 0.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9364 -2.5737 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -1.7380 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -1.5037 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -1.5405 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -1.7828 -2.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.2970 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -2.6072 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -2.7514 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -2.3380 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -0.8911 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -0.1153 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -0.5413 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1068 -0.3418 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3074 1.1197 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6205 1.3306 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8025 0.8335 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0910 1.1161 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2120 0.5886 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5460 0.8700 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6503 0.2632 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7941 0.4554 -2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1528 0.0690 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0992 0.5368 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9991 0.4317 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8670 -0.9763 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8271 -1.1126 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0831 -0.5783 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6338 -0.4338 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4951 -1.3641 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0864 -2.4972 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5343 -1.2572 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8906 -0.3164 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7627 0.5030 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1234 -1.8707 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5293 -0.2156 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0370 -2.0107 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4802 -1.4860 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0454 -0.3020 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5787 0.2880 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2824 1.6206 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7757 2.0642 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9428 1.7530 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4332 0.0846 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0967 -0.4852 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6830 1.1465 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7424 -0.3416 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1098 -0.7570 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1773 0.5884 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0051 1.8599 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0675 2.7670 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 2.6196 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4003 0.6055 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7319 2.0075 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -0.5097 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 -0.0629 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 1.4695 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 1.9261 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 -0.5788 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 -0.3903 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 0.1207 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 1.6293 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 0.8623 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 2.3966 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 1.3216 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 2.7812 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 3.7385 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 3.4599 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.1282 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -0.0961 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -1.7983 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -3.3294 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -2.7298 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -0.9120 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -0.7196 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -0.6490 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -3.3011 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -3.0835 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -2.3460 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -3.8802 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 -2.5995 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -2.9696 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -0.6723 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -0.4199 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -0.3434 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 0.9661 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 0.1530 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -1.5420 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 -0.9722 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8881 -0.7136 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4590 1.5320 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 1.6346 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7583 2.4282 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6659 0.8234 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7309 -0.2519 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8707 1.3933 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1754 2.1991 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9290 0.6085 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1543 -0.4994 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2317 1.1161 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7378 1.9378 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2764 0.3841 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6687 0.4858 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4852 -0.8726 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5071 -0.0991 -3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7594 1.5410 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7586 0.1106 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1658 -1.1219 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3470 1.6449 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1182 0.0454 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3333 1.0999 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0397 0.7709 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9534 -1.4823 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7085 -1.6208 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7320 -2.2228 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8846 0.3767 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3425 -1.3010 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9290 -0.5556 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6140 0.6536 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6667 -0.5388 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6671 -0.8729 2.1093 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 23 92 1 0 23 93 1 0 24 94 1 6 25 95 1 0 26 96 1 0 26 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 52144 1 0 M END