14282
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3568   -0.0019    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.0000   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    0.0000    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.0000    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.2026    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -1.2026    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    0.0018   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    1.1488   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.1488   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    2.1580    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -2.1580    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.8964   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.0037   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.8995   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    2.0587   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -2.0587   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14282

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.09
4 0.42
5 -0.15
6 -0.15
7 0.06
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000037CA00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.2455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17748826315121074207
16945 1 18410856559929900934
18185500 45 18202279191023880751
21040471 1 18194684989086662832
23552423 10 18118411652635230350
29004967 10 18261398827490228640
5084963 1 18338793545485009431

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.57
1.25
0.88
0.98
0
0.01
0
0.32
-0.7
0.02
0.68
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.336

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
