23049406
-OEChem-12282222143D
21 21 0 0 0 0 0 0 0999 V2000
-0.3404 1.0081 0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -0.6361 -0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8267 1.9326 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -0.0933 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 0.1344 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 -1.3897 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -0.4585 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 0.7962 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 -1.5671 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3345 0.2734 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 -0.6816 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 1.0475 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 -2.2484 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -2.5737 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 1.1098 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 0.4540 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -0.6357 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -1.5690 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 0.1616 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 1.8512 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 2.8343 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23049406
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.9
20 0.4
21 0.4
3 -0.9
4 0.17
5 0.14
6 -0.15
7 0.1
8 0.41
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 1 4 6 7 8 9 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>
10
> <PUBCHEM_CONFORMER_ID>
015FB4BE00000001
> <PUBCHEM_MMFF94_ENERGY>
37.833
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264496082947342229
12897270 3 18409444765693792279
12932764 1 17748543740907062043
14128692 85 17917983971557292247
14325111 11 18410293657358367409
14911166 2 18410579461430134086
16945 1 18410862027138614131
21040471 1 18194967567606205072
23402655 69 18194668286513165957
23552423 10 18190745421602209850
241688 4 17691133634288979242
2748010 2 18194692681109449798
29004967 10 18336274435518043355
5084963 1 18130786737446470321
> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.09
1.58
0.71
1.87
0.15
0.04
0.44
0.8
-0.83
-0.03
0.32
0
0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
390.352
> <PUBCHEM_SHAPE_VOLUME>
109.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$