HMDB0065716 RDKit 3D TG(21:0/a-17:0/i-12:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 -0.1495 -5.2726 -7.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -4.1113 -7.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -2.7855 -7.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -1.6562 -6.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -0.3051 -7.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 0.8090 -6.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 2.1394 -7.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 3.2780 -6.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 4.6394 -6.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 5.7476 -6.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 6.0918 -5.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 6.5975 -4.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 7.0730 -3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 7.7581 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 8.4571 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 7.8986 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 7.0731 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 6.7050 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 5.7844 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 4.3627 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 3.5345 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 4.0473 2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 2.2592 2.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 1.4205 2.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 0.1459 3.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6866 -0.7963 3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -0.1568 4.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.8129 4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -2.0469 4.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3557 0.0643 4.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 -0.5751 3.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -0.8254 1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 0.2969 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 1.3849 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 2.5690 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.5311 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 1.9496 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 2.0249 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 1.2737 -2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 1.4885 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 0.5794 5.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 0.4982 5.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 0.0513 4.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 0.8360 6.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -0.3886 7.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -1.3197 6.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.4736 7.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 -3.4189 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -3.9998 5.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -4.9966 4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -5.5661 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 -6.6023 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -6.0508 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -7.0974 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1085 -6.4423 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8178 -7.3833 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9470 -6.5863 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 -8.5578 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1115 -9.4050 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -5.5202 -8.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -6.1810 -7.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -5.0458 -7.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -4.2011 -7.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -4.2756 -6.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -2.7980 -7.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -2.6750 -8.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -1.7926 -5.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -1.7433 -7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -0.2998 -6.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -0.2770 -8.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.6916 -7.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.6707 -5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 2.1959 -6.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 2.1851 -8.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.1415 -7.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 3.1983 -5.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 4.7141 -6.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 4.6110 -8.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 5.5257 -6.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 6.6651 -7.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 6.9267 -5.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 5.2299 -4.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 7.5210 -5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 5.9081 -4.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 7.8570 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 6.2674 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 8.5200 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 7.0473 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 9.2406 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 9.1145 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 7.3496 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 8.7720 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 6.1149 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 7.6646 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 6.3487 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 7.6731 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 6.1431 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 5.7038 3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 4.0243 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 4.3927 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.8809 3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 1.1792 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.2565 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -1.5298 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -1.4215 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 1.0955 3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -0.0706 5.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -1.4961 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 0.1476 3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 -1.2792 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -1.6344 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -0.2161 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 0.6339 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7647 1.7506 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 0.9505 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 3.1647 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 3.3002 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 2.1348 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 3.6246 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 0.9752 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 2.6206 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 3.1145 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 0.2122 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 1.4352 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 1.7141 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 1.1957 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 0.5233 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 2.1458 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 1.5724 7.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 1.2937 6.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -0.0157 8.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.8951 7.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 -0.7878 5.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.7055 5.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -2.9678 7.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -2.0508 7.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -2.8523 5.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -4.1797 6.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -4.5822 5.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -3.2549 4.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -4.4772 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -5.7855 5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -5.9861 3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -4.7076 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -7.0090 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -7.4469 3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -5.6202 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -5.2574 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -7.5410 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -7.9136 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -6.0360 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -5.6220 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -7.7542 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5791 -5.6475 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 -7.1580 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7275 -6.3277 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3109 -8.1336 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -9.1100 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8425 -10.4765 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7988 -9.0864 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2353 -9.3596 -1.1728 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 2 0 21 23 1 0 23 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 38 40 1 0 25 41 1 0 41 42 1 0 42 43 2 0 42 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 24101 1 0 24102 1 0 25103 1 6 26104 1 0 26105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END