3051
-OEChem-09042104573D
21 20 0 0 0 0 0 0 0999 V2000
-2.1916 0.5650 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 0.5650 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.3654 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 -1.5545 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -1.5544 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 0.0087 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 0.0087 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 1.1359 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 1.1359 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 -0.3379 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -0.3379 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -0.6104 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.6091 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -0.6091 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 -0.6105 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5428 0.7454 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 1.7748 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 1.7735 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 0.7454 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 1.7735 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 1.7748 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3051
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
48
36
47
35
34
27
43
44
21
45
25
3
20
14
19
41
12
42
29
18
26
28
2
38
24
22
46
40
17
9
4
7
39
30
8
11
50
10
23
6
5
33
31
15
32
49
13
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.87
11 0.87
2 -0.43
3 -0.3
4 -0.57
5 -0.57
6 0.28
7 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
00000BEB00000001
> <PUBCHEM_MMFF94_ENERGY>
12.3412
> <PUBCHEM_FEATURE_SELFOVERLAP>
0
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412825784991633573
13380535 76 18410575088958572391
14252887 29 12252177442572380192
14325111 11 18410855451596411879
14897335 6 18411980260550036286
14993402 34 15770056137712596132
170605 34 18335139769630493690
177051 138 8935001468928879844
20645477 70 17987801800090404063
21119208 17 15697999638891406625
21293036 1 16200431377145218288
23402539 116 18272925025095930165
23402655 69 18130783422101262261
366044 4 18410573985589560939
449060 50 18408326583648118629
> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
8.67
1.28
0.57
0
0.28
0
-4.42
0
0
0
0
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
371.661
> <PUBCHEM_SHAPE_VOLUME>
121.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$