HMDB0100301 RDKit 3D TG(i-14:0/19:0/i-16:0) 158157 0 0 0 0 0 0 0 0999 V2000 0.8803 0.3817 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.1946 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 2.5656 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 3.3373 2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 4.7049 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 5.7632 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 5.5864 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 6.8648 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 7.0199 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 6.0625 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 4.7381 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 3.7598 -3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 4.0807 -4.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 4.3604 -5.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 3.3719 -6.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 2.9671 -5.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 1.9160 -6.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 1.5374 -5.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 0.9697 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.8131 -3.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 0.5581 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 0.0253 -1.9788 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0578 0.9133 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 0.5038 0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -0.5104 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -1.2384 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.7714 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -1.5059 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -1.7971 4.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -2.4732 4.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -3.7909 3.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -4.4195 3.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -4.5895 5.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -5.2153 5.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -5.3484 6.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -5.9462 6.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -5.1334 6.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -3.7300 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -3.5922 8.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -4.2072 8.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -2.1084 8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -1.4053 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -2.0817 -2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 -3.4147 -3.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -4.0899 -2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -4.0520 -4.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -3.0124 -4.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -3.6232 -5.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -2.4854 -6.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.8563 -7.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -3.8554 -6.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -3.3506 -5.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -2.0762 -5.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -1.6094 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -0.3329 -4.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 0.2824 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3424 -0.6519 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 0.6534 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 1.0193 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -0.1330 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -0.3794 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 1.3560 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 0.6671 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 2.2797 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 3.0040 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 3.3672 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 2.7675 3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 4.6665 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 5.0303 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 6.0101 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 6.7296 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 5.2177 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 4.8170 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 7.6587 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 7.1444 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 8.0927 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 7.0968 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.5234 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 5.8936 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 4.2632 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.9138 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 3.7302 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 2.7331 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 4.9091 -4.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 3.2126 -4.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 5.3735 -5.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 4.5500 -6.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 3.8406 -7.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 2.4633 -6.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 2.5019 -4.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 3.7844 -5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 0.9936 -6.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.3572 -7.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 2.4426 -5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 0.8028 -5.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 0.0796 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 1.0707 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 1.9012 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -1.4180 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 0.1765 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -0.8796 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -2.4269 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -2.4618 4.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.8633 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -2.5516 5.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -1.8031 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -3.7604 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -4.4622 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 -3.7816 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -5.3994 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -5.1940 5.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -3.5834 5.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -6.2229 4.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -4.6416 4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -4.3762 7.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -6.0421 7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -6.1712 7.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -6.9433 6.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -5.1172 5.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -5.6857 6.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -3.2246 6.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.1683 6.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 -3.9986 8.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3739 -3.7521 9.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 -3.9934 7.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 -5.2838 8.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -1.7141 8.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -1.9978 9.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 -1.5504 7.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -1.6206 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -1.9013 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -4.7948 -3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -4.5815 -5.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.5579 -3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -2.1814 -5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -4.4083 -5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -4.0703 -6.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -1.7700 -6.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.9218 -5.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -3.2649 -7.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.9512 -7.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -4.0165 -7.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -4.8585 -6.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -3.1543 -4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 -4.1254 -4.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -1.2735 -5.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -2.2040 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -1.4711 -3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -2.3566 -3.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 -0.5690 -5.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 0.3920 -4.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 1.2149 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 -0.0055 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 -1.3387 -3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -1.2303 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -0.1928 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 1.5207 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 0.9212 -1.1251 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 39 41 1 0 22 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 22 96 1 1 23 97 1 0 23 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END