439168
-OEChem-09032119523D
17 16 0 1 0 0 0 0 0999 V2000
-1.9459 -0.2069 0.1350 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -0.0872 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.1687 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 -0.5812 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 1.3341 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -1.1319 1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -1.3227 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.7697 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 0.7337 -0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3647 -0.6762 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 0.4469 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 1.7897 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 1.3921 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 -1.1054 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 1.2280 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -0.7717 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 1.5294 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439168
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
13
3
12
11
10
5
7
4
2
6
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.45
14 0.06
15 0.4
16 0.5
17 0.5
2 -0.55
3 -0.68
4 -0.77
5 -0.77
6 -0.7
7 -0.57
8 0.28
9 0.34
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 4 5 6 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0006B38000000001
> <PUBCHEM_MMFF94_ENERGY>
-24.8591
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12107796223847325806
12932741 1 17894905265186655021
12932764 1 17988650730314316604
15310529 11 18339935907991097573
23235687 12 17131840892701424277
23552423 10 17894640265699190918
29004967 10 18334295413446140676
3248919 1 18114457950276061348
369184 2 17989207070645229261
5084963 1 17385730230846589239
8030462 33 18411421742992217781
> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
4.71
1.31
1.04
0.1
0.01
0.13
-1.07
-0.45
-0.18
-0.21
0.33
-0.08
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
315.118
> <PUBCHEM_SHAPE_VOLUME>
111.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$