785
-OEChem-09032120293D
14 14 0 0 0 0 0 0 0999 V2000
2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
785
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 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>
3
> <PUBCHEM_CONFORMER_ID>
0000031100000001
> <PUBCHEM_MMFF94_ENERGY>
17.2898
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410858763158453070
18185500 45 18410852178794357127
20096714 4 18338799017194314155
21040471 1 18338517542185870531
23235685 24 18410853265399964484
23402655 69 18195508317802667005
23552423 10 18045228141510753006
29004967 10 18261399935618171313
5084963 1 18343864419966084017
> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.84
1.38
0.59
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
319.077
> <PUBCHEM_SHAPE_VOLUME>
86.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$