637563
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.2629   -0.1447    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.3437   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    0.8949   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.5156   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.2101    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.9617   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -1.4487    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.4138   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.5931    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    0.4727    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    1.1542    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.8311   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -2.4902    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    1.9555   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -2.3648    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.3745   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    1.5628    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.6711    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    1.2044   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -0.5235   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.7525    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    1.6658   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    1.0179    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637563

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BA7B00000002

>  <PUBCHEM_MMFF94_ENERGY>
34.9803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333734602270277773
11062470 55 18202845456797608049
11471102 20 18410570661073662973
11543360 7 15697710523268129180
12346645 44 18413389817398152401
12932764 1 16773217510507890761
13380535 76 18409730668560719635
14325111 11 18410855481608286039
14897335 6 18412823599001115943
14993402 34 17060336331669390997
15775835 57 18343019999636789973
16945 1 18335128791614820902
170605 34 18410012113293135795
193761 8 17689997838851118444
20645477 70 18267297639229250967
23235685 24 18409442600645224560
23402539 116 17988916786490271140
23402655 69 18270390604303640317
2748010 2 18050568739969203628
366044 4 18411418431788775058
449060 50 18408608058877997869
449060 62 18412265021371640882
4990 188 17846226544051192828
528886 8 18411695499928469643
53812653 166 18341327868273903472

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.88
1.39
0.62
3.59
0.31
0
-2.61
0.35
-0.57
0.01
0.04
0
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.125

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
