7009643
-OEChem-12242200163D
21 20 0 1 0 0 0 0 0999 V2000
1.6123 2.1342 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -1.5189 -1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 1.3723 -0.0160 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.6806 -0.6480 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -1.0784 0.8236 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3661 -0.1761 0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 -0.0738 0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6121 1.1500 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 -0.6805 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -0.5937 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 0.1131 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 0.1913 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 0.8951 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 1.5999 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -0.6934 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 -1.3952 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 -1.9106 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 0.5281 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -0.3720 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -1.6809 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 1.7812 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M CHG 2 3 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
7009643
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
6
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.19
11 0.91
15 0.45
16 0.45
17 0.45
18 0.37
2 -0.57
21 0.4
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.28
9 0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
2
> <PUBCHEM_CONFORMER_ID>
006AF56B00000001
> <PUBCHEM_MMFF94_ENERGY>
12.2841
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341887464079516370
12162725 195 18411416198532245313
12251169 10 18335695074426051082
124424 183 17969769800667298726
12696612 119 18335140894737923485
12932764 1 17603585188604950403
14325111 11 18409446998807780283
14390081 3 18272369793351622793
15775835 57 18128256877092154368
170605 34 18337114574075997456
19973954 147 18341337678195679981
20339313 130 18341337699791699342
21028194 46 18201437012330002707
230 275 17989207018836596406
3248919 1 18202001006387796651
> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
5.6
1.59
0.82
3.25
0.62
0.04
0.42
-1.22
-0.83
0.26
-0.19
-0.22
-0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
366.393
> <PUBCHEM_SHAPE_VOLUME>
118.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$