6453007
-OEChem-12282222263D
22 22 0 0 0 0 0 0 0999 V2000
-1.3125 -1.8691 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4140 0.4367 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -0.6964 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 1.7497 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 0.5180 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 1.6739 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -0.7836 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 0.3872 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -1.9440 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 0.5276 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 2.2870 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.2903 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 2.6199 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 0.9052 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 0.9048 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 -0.6323 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -2.8231 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -1.9869 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -1.9882 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 0.0289 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 0.0299 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 1.5466 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6453007
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.14
13 0.15
2 -0.66
3 -0.47
4 0.44
5 -0.03
6 -0.29
7 0.69
8 0.3
9 0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
0062770F00000001
> <PUBCHEM_MMFF94_ENERGY>
20.5411
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410575088995235812
18185500 45 18410854399287076948
193761 8 17689998929546276580
21040471 1 18410575067509810848
23235685 24 18410568496183565164
23402655 69 18195509434488921653
23552423 10 18189335847795452492
241688 4 17905328429265017536
2748010 2 18121497951430116732
5084963 1 17914044296629935739
528886 8 18411414055116724352
66348 1 18411420591930244224
> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.33
2.1
0.59
0.26
0.45
0
-0.26
0
-0.21
0
-0.02
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
378.12
> <PUBCHEM_SHAPE_VOLUME>
112.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$