7361
-OEChem-09042100593D
13 13 0 0 0 0 0 0 0999 V2000
-0.2236 1.0026 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 0.3228 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -0.2636 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -0.4114 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -1.1624 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 -0.3994 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 0.9113 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 -1.4614 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 -0.0290 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -2.2340 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 -0.7595 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 1.8465 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 0.1959 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7361
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.4
2 -0.68
3 -0.04
4 0.46
5 -0.15
6 -0.15
7 -0.01
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
5 1 3 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00001CC100000001
> <PUBCHEM_MMFF94_ENERGY>
2.174
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337950211355329579
16714656 1 18409175402113510103
20096714 4 18267870471237275095
21040471 1 18191595150742917565
23552423 10 18114472162565742222
29004967 10 18338526321114997371
369184 2 18261664935153081946
5460574 1 8935003659145884030
> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.76
1.11
0.67
1.19
0.02
0
-0.18
-0.33
-0.33
0.01
0.1
0.01
0.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
269.665
> <PUBCHEM_SHAPE_VOLUME>
78.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$