3225
 OpenBabel05082101303D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.2245   -1.6553    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.6261    0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.7484   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    1.8161   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.8704    1.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.8848    0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6914   -1.4466   -0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4260    0.4818    0.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7200    0.0846   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6766   -1.6216   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -1.9999   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.3735   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.6072    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.8875    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.9510   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.0047    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    0.4332   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.5361    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.0288   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -1.5849   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -3.0910   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    2.2082    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    1.0885   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 13  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3225

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
10
4
11
6
13
7
12
2
14
15
8
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
12 0.66
13 0.66
2 -0.65
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.28
7 0.28
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 12 anion
3 3 5 13 anion
7 1 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00000C9900000003

>  <PUBCHEM_MMFF94_ENERGY>
35.7813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412261739932276268
10702982 57 18192697050335632348
12326174 3 18263639554857268699
12423570 1 14455480868962483886
13024252 1 17176289943255631434
137420 1 15515803823359669008
16945 1 18128253389610261050
19837323 101 17984711270346197992
20511035 2 18410293657316312346
21028194 46 18337388369566955817
21040471 1 18339080522309726896
21524375 3 18265043802973209201
23419403 2 16317333635433304946
241688 4 17406278724401019738
2748010 2 18339368568602244246
369184 2 17268639011683958024
5084963 1 18335136552578435729
68250623 7 18337670922538623514
81228 2 17475520954443772184

>  <PUBCHEM_SHAPE_MULTIPOLES>
238.19
2.9
2.22
1.16
1.8
0.11
-0.01
-1.19
-0.02
-1.32
-0.36
0.06
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.786

>  <PUBCHEM_SHAPE_VOLUME>
133.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
