70611896
  -OEChem-04252408453D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.7277   -0.4416   -0.0981 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    1.9703    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    2.4430   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.0710    0.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7691   -0.6837   -0.8863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8078   -0.9125    0.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6456   -0.7660    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.0703    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.1287   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -2.2464    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.6131    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.0811   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.1854    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.2066   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -0.3109    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.3214   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.6174   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371   -0.0942    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.7163    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.2899    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.0060   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.4637   -2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.4864   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -3.0829    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -2.3611    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.3289   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.0109   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.1701    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    2.9376    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -0.2140   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.3984    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
13
18
15
16
6
19
14
20
12
10
21
5
11
9
7
4
3
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
11 0.67
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
2 -0.65
27 0.15
28 0.15
29 0.5
3 -0.57
30 0.15
31 0.15
4 0.16
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
4 4 5 6 7 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
043573B800000001

> <PUBCHEM_MMFF94_ENERGY>
38.9795

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 16558456501145304022
12326174 3 18342180007186838420
12423570 1 14438466528129269176
12725867 57 18334290972624192324
12932764 1 18335144232433739071
13134695 92 18408595951149029732
13538477 17 17346032406723323327
13581323 91 15985104098267493555
13675066 3 16559035974233331103
14115302 16 17894639136086213131
14181834 199 18131346453395350444
14817 1 11855753232393373580
16945 1 18190482586873104700
17804303 29 15122408518781175398
1813 80 17988093179762443246
18186145 218 18260257556581151281
20361792 2 18341331098073544222
20559304 39 16773803618613742481
20711985 327 18060137600840222874
21296965 67 18337667491202177682
21524375 3 17411610690287188952
22112679 90 18051721874580480192
2255824 54 18341899644332324982
22802520 49 16371306453411269946
23175994 123 18188211992171827334
23419403 2 16236389698547015018
23526113 38 17749112162400976802
23559900 14 16877660179769803339
3286 77 18408037412269491519
7364860 26 16702025326399560064
74978 22 18411704322123767323
77492 1 17632294609653073827
81228 2 17978232651889040320

> <PUBCHEM_SHAPE_MULTIPOLES>
310.26
5.95
1.72
1.54
4.43
0.71
0.25
-2.82
0.56
-1.83
-0.34
-0.31
0.25
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.394

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$