File size: 2,577 Bytes
32fe622 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 |
240
-OEChem-03012409263D
14 14 0 0 0 0 0 0 0999 V2000
2.8466 -0.3870 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 -1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 1.0393 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 -1.3354 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 0.5050 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 2.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 -1.9194 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 1.8637 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 -2.3599 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 -0.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 1.5653 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
240
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
2 0.09
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000000F000000001
> <PUBCHEM_MMFF94_ENERGY>
18.0728
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409731763581766061
18185500 45 18263078975662380655
21040471 1 18338797793165636005
23552423 10 18187929525178951646
29004967 10 16200157598908099156
369184 2 15195566792725449510
5084963 1 18412544318583771616
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.12
1.41
0.6
1.61
0.02
0
0.14
0
-0.45
0
-0.03
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
329.455
> <PUBCHEM_SHAPE_VOLUME>
90.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
|