HMDB0116152 RDKit 3D CDP-DG(i-12:0/a-13:0) 124125 0 0 0 0 0 0 0 0999 V2000 -2.2683 2.6355 6.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 3.2738 5.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 2.4294 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0494 2.1903 5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 1.1644 4.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 0.3443 3.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -0.8832 3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 -1.9611 3.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -3.0493 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -4.3142 3.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -4.6996 4.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -4.2935 3.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -2.8914 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -2.2826 4.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.2186 2.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 -0.9115 2.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2813 -0.1269 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 1.0557 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.8583 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 1.4514 1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 3.0574 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 3.4641 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 4.4049 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 4.6648 -2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 5.3086 -3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 5.5124 -4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 4.2169 -4.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 3.0869 -5.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 1.8212 -5.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.7132 -5.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 2.1352 -6.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -0.3504 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -0.2194 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.6508 0.1079 P 0 0 0 0 0 5 0 0 0 0 0 0 3.3743 2.1434 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 0.3673 1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 0.2231 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 0.8968 -2.6138 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5754 0.7735 -2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 2.4859 -2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -0.1429 -3.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 0.3367 -4.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -0.7998 -4.7496 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3422 -2.0416 -4.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -2.7344 -4.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9924 -3.9220 -3.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -4.9516 -4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -6.0698 -3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -6.1744 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -7.2800 -1.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -5.1120 -1.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -4.0604 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -3.1307 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 -2.6028 -4.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6049 -3.4498 -6.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -1.1554 -5.5441 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9538 -1.2669 -6.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 3.1154 7.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 2.7589 6.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 1.5638 6.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 3.4745 4.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 4.2763 5.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 3.0471 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 1.7102 5.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 3.1865 6.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 1.6195 6.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 0.5136 5.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.4513 3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 0.1010 4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 1.0077 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -1.3507 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -0.6337 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -1.5090 4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -2.3587 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -2.5977 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -3.2563 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -4.9594 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -4.9144 3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -5.8449 4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -4.4073 5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.9101 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -4.4965 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -0.5875 4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -0.8004 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 0.0050 3.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.7875 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 3.9040 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.5444 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 3.9655 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 5.3386 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 3.8814 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 5.3276 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 3.7102 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 6.3119 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 4.7807 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 6.2770 -4.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 5.8201 -5.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 4.4156 -5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 3.9073 -3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 2.9266 -4.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 3.2912 -6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 1.5091 -4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -0.2559 -5.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 0.6265 -7.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 0.7195 -5.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 2.2712 -5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 3.0358 -6.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 1.2467 -7.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 -0.9915 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.6573 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 1.2186 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 2.8664 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 1.2848 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 0.3519 -5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -0.6878 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -1.9832 -3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 -4.9317 -5.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -6.9317 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 -8.0277 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 -7.3396 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5231 -2.5325 -4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1819 -2.9974 -6.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -0.5952 -5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.3782 -7.1858 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 3 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 2 0 13 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 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 16 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 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 2 0 48 49 1 0 49 50 1 0 49 51 2 0 51 52 1 0 52 53 2 0 45 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 43 1 0 52 46 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 16 83 1 1 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 30103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 36111 1 0 40112 1 0 42113 1 0 42114 1 0 43115 1 1 45116 1 1 47117 1 0 48118 1 0 50119 1 0 50120 1 0 54121 1 0 55122 1 0 56123 1 6 57124 1 0 M END