45081026
  -OEChem-04262418023D

 17 17  0     0  0  0  0  0  0999 V2000
    0.2758    2.5840   -0.2885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.3871   -0.1633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.6960   -0.4798 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.6176    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -0.1101    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    1.0382   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.3437    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.0694    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    0.9526   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -1.4292    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.2809   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.8762   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -2.2481    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.8470   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -2.3967    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.5548   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.9425   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45081026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 0.4
13 0.15
14 0.15
15 0.15
2 -0.18
3 -0.34
4 -0.57
5 0.09
6 0.18
7 -0.15
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02AFE1C200000001

> <PUBCHEM_MMFF94_ENERGY>
28.5009

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343865537063762807
10353120 184 18260545628137076685
11206711 2 18187916249651331021
12032990 46 18410298021029523771
12423570 1 17981875647043314315
12524768 44 18341040921445502048
12932764 1 17240751934943905835
13380535 21 17901118730334481385
14648413 74 18119813770399653193
14911166 2 18334572452075075663
14993402 34 18334294271158815895
15219456 202 18202275922949414072
15848700 24 18341323453174019791
16945 1 18261103093549188267
17990270 104 18193556902677417776
19026448 5 16200147725137046787
193761 8 17832146400157243747
20201158 50 18202005399976128678
20645476 183 17167866386933229499
20871999 31 18334297530749051469
21293036 1 18187086152283692287
21501502 16 17976253866024183303
22802520 49 18055915398647978350
23402539 116 18341323405660555694
23402655 69 18120350109748721413
23552423 10 17971752430833561095
23557571 272 18342467998035327276
23559900 14 18340204073808526958
2748010 2 17973159818855236851
369184 2 16559028307210143211
5084963 1 18343304751483662937
7364860 26 18197219371636229964
81228 2 18264778670420991040

> <PUBCHEM_SHAPE_MULTIPOLES>
237.55
5.42
1.88
0.77
0.59
1.21
-0.04
-1.83
0.68
-0.15
0.13
-0.32
0
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.909

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$