HMDB0096790 RDKit 3D TG(i-13:0/12:0/14:0) 128127 0 0 0 0 0 0 0 0999 V2000 -2.8244 -0.0680 5.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -1.2213 4.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -1.4950 4.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -1.8577 5.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -1.1040 6.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 0.2084 6.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3252 5.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 2.5740 5.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 2.3411 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 3.5294 4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 4.6921 4.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 5.8793 3.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 5.4687 3.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 5.1178 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 5.9220 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 4.0019 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 3.8501 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 2.5941 -0.9996 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3656 2.7054 -2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 2.5776 -2.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 2.6589 -4.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 2.8660 -4.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 2.4882 -4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 3.6973 -4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 4.6130 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 4.0111 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 3.3742 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 4.3216 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 3.5944 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 2.4432 -2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 1.7400 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 0.5778 -3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 0.9703 -4.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8444 -0.0707 -3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 1.4128 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 0.3270 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 0.3132 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -0.8522 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -1.6386 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -2.8149 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -3.5850 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -4.7678 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -5.5239 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -6.0450 -2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -6.8113 -3.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -5.9270 -4.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -6.7849 -5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -5.8796 -6.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.1060 6.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 0.8805 5.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 0.0102 5.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -2.1336 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -0.9238 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -2.3913 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -0.6833 3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 -2.9507 5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -2.1003 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -1.7536 6.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -0.9634 7.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -0.0204 5.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 0.5483 7.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.6407 6.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 1.1986 4.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 2.7991 6.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 3.4220 5.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 1.4967 5.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 1.9619 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 3.8064 5.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 3.2159 4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 5.0045 4.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.4020 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 6.6838 3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 6.2495 4.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 4.7335 3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 6.4034 2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 4.0098 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 4.7176 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 2.5523 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 3.6992 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 1.9460 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.7274 -3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 1.9631 -5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 3.3845 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 4.3019 -5.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 5.0503 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 5.4865 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 4.8535 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 3.3484 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 2.5113 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 3.0815 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 5.1738 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 4.7518 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 4.3003 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 3.1255 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 1.7086 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 2.8599 -3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 1.2995 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 2.4321 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -0.1859 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 0.3994 -5.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 0.6391 -5.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 2.0281 -5.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 0.6410 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2885 -0.5040 -4.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 -0.9118 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 -1.5138 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -0.4919 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -0.9902 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -2.0426 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 -2.5577 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -3.5413 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -3.8757 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -2.9126 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -5.5099 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -4.4817 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -4.9007 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -6.3715 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -6.7783 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -5.2713 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -7.6774 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -7.1766 -4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -5.0291 -4.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -5.6232 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -7.6096 -5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -7.1986 -6.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -5.9080 -5.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -4.8404 -6.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -6.2121 -7.3126 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 2 0 14 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 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 18 35 1 0 35 36 1 0 36 37 2 0 36 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 17 76 1 0 17 77 1 0 18 78 1 6 19 79 1 0 19 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 33100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END