2164
 OpenBabel05082101303D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.5994    0.0985    2.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    0.7783   -2.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -3.2653   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.5490    0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -1.2092   -1.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.7448    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.2941    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.1687    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    1.9013    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    0.6708    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.2429    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    0.1282   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    1.3895    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6494   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.4715    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.0856   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    2.0140   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.8393    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.5085    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.4058   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.6286   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    2.4505    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.2052    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.8308   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.7544    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.2386    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.5958   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    1.2261   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    1.8990   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -1.0276   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.0902    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.1741    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -2.2017    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.6117   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2164

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 0.57
12 0.57
16 0.69
2 -0.57
3 -0.57
33 0.37
34 0.37
4 -0.49
5 -0.49
6 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 10 14 15 hydrophobe
6 4 5 6 11 12 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000087400000004

>  <PUBCHEM_MMFF94_ENERGY>
43.0293

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18201708540362863797
10922049 32 18411700941889494825
12119455 92 18187355485519888277
12173636 292 18411696608225626644
12423570 1 14874869861309175809
12592029 89 18270117881705277323
13024252 1 15357964690091377505
14817 1 17972349392416994534
15309172 13 18340496594444104072
16945 1 17897469356404414121
20473742 2 17832981651100340389
20645476 183 18337965562006503276
21296965 12 18040989592651614476
21524375 3 18335977558667549673
23419403 2 17758150036417764171
5706482 22 18271519819065164874
5845 1 14418423263982779628
598444 67 17912122445036574150
68250623 7 17623008993623414585
68419 9 17197371661410859341
74978 22 18341046415310346112
81228 2 17973708466082155674
81539 233 18266737974677793653

>  <PUBCHEM_SHAPE_MULTIPOLES>
301.7
4.72
2.39
1.56
5.06
1.85
0.14
-2.41
-0.52
-0.48
0.39
-0.87
0
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
611.714

>  <PUBCHEM_SHAPE_VOLUME>
173.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
