HMDB0116399 RDKit 3D DG(11M5/11M5/0:0) 128129 0 0 0 0 0 0 0 0999 V2000 -14.4002 -0.8421 -4.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2593 0.1584 -3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5920 -0.5045 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7009 -1.6617 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2340 -1.2855 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0765 -0.2775 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1121 1.0980 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9210 1.5716 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8831 3.0109 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7701 0.4682 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5512 0.5006 2.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2816 0.9454 3.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0141 0.2253 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6448 0.2604 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 -0.4850 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 0.1529 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -0.4137 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.5465 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -1.4785 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -1.4351 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -1.9325 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.5286 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.7842 -1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -2.1690 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -1.4849 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2280 -1.7727 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -1.3552 2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.0845 -0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 0.5650 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -0.1610 -0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 2.0276 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 2.6308 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.4041 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 2.9139 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 2.3697 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.8871 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 0.4205 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 0.7184 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 0.1507 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4603 0.6780 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8090 0.0648 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8817 0.5741 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8852 -0.2659 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2739 -0.0871 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2981 -0.5381 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3389 0.3174 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3149 -0.0745 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6818 0.0726 -4.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4102 -1.4381 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0984 -1.2463 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1661 -2.1949 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8731 -0.5846 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4082 -1.3060 -4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5927 -1.5755 -4.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4480 -0.2503 -5.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2652 0.6282 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0138 0.9415 -3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5388 0.2836 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6199 -0.8700 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8365 -2.4609 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0156 -2.0549 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7929 -0.9477 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6887 -2.1988 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2634 1.6628 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7096 3.5127 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0676 3.0970 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9440 3.4922 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3753 1.1149 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7610 -0.5369 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0605 2.0396 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3876 0.9021 4.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 0.6314 3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1588 -0.8439 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4633 1.2946 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -0.2954 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 -0.2187 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3961 -1.5545 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4595 0.3073 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 1.2399 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 0.3063 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -1.3878 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.7168 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.5217 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.5243 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -1.4091 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -2.0846 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -0.3661 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -2.0857 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -3.2832 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -1.8717 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -2.8265 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.0804 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.4524 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 2.2821 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 2.4937 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 2.1354 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 3.7047 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 2.9677 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.3206 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 2.6434 3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 4.0273 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 2.7139 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 2.8271 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 0.6784 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 0.3271 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 0.9457 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 -0.6861 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3994 0.1777 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 1.7796 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3473 -0.9460 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7436 0.3513 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1896 0.6764 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5988 1.7699 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9277 -0.7462 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5424 0.9861 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2980 -0.5780 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8980 -1.5931 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5960 1.3929 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3014 0.2020 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0054 -1.1130 -4.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6608 0.6635 -4.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4116 -0.6568 -4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5673 -0.1510 -5.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0856 1.1025 -4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9875 -2.3389 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2816 -1.6703 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8039 -2.8955 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7142 -2.7978 2.5216 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 25 28 1 0 28 29 1 0 29 30 2 0 29 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 43 49 2 0 49 50 1 0 50 51 1 0 10 52 1 0 52 6 1 0 50 41 2 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 7 64 1 0 9 65 1 0 9 66 1 0 9 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 24 88 1 0 24 89 1 0 25 90 1 1 26 91 1 0 26 92 1 0 27 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 48124 1 0 49125 1 0 51126 1 0 51127 1 0 51128 1 0 M END