163418
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -0.0229    0.0282   -2.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -1.1872    0.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1356    1.1898    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4653   -0.0117   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0512   -0.7822    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.7566    1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.2377   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    1.3199   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    0.0599    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.0465   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -2.5611   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    2.5283   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.0563    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.2456    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.1185    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.1301    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.1680    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -2.0490    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -1.5038   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.6016   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    2.1504    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.0877   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.0618    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.8097   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9229   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -3.3449    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.8044   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -2.6273    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    2.7838   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    3.3355    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    2.5394    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.0138   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    0.8627    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.9662    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -0.0846    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4  1  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 13 hydrophobe
8 2 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027E5A00000002

>  <PUBCHEM_MMFF94_ENERGY>
72.84

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10557195038596977359
13024252 1 17822017501536790754
137420 1 11389131298980246665
144361 1 17053046766918781045
15557651 10 17558804261580066536
16945 1 18410579478583421351
21501502 16 17836931470265826075
241688 4 17832727676472191226
2748010 2 18050292466398335573
369184 2 18413383229197771794
5084963 1 17916017044034128515
528886 8 18411413990602440139
54276843 12 17604148254385423039
68250623 7 17834110123307601152

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.44
2.2
1.35
0.15
0.02
-0.06
0
-0.02
0.02
0.12
0.2
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.001

>  <PUBCHEM_SHAPE_VOLUME>
151.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
