5486616
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.8778   -1.8333   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -2.2993    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.8478    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.8972   -0.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7985   -0.3728   -0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7741   -0.0481    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0078    1.9904   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.4805    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.0520    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1033   -0.7796    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.5989   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    2.4056    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -0.0458    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.9369   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.5502   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.3243    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    2.9935   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    2.0692   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.7990    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    1.8997    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.9799    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -0.5187    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -1.8643    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5187   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    2.6328   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    3.2193    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.4162    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.0728   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.6363   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  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 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5486616

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
4
3
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.66
13 0.45
2 -0.57
28 0.06
29 0.5
3 -0.57
5 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0053B81800000002

>  <PUBCHEM_MMFF94_ENERGY>
33.8763

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17099450186327454821
12382932 28 17977387131341249841
12423570 1 9044744256899203894
13380535 76 18122339073862759261
14617773 55 17843102951591324447
15076042 46 18410295843148724000
15775835 57 18129668628615739937
16945 1 18201715163218226166
18185500 45 17762335120948443332
20511035 2 18408888408119914661
20588541 1 17905891374971067492
22802520 49 17622765262729468340
23419403 2 16109151150299971660
23559900 14 18055357943071390214
2748010 2 18125162628091062446
5084963 1 18202845452370707152
53812653 166 18124315999732132577
66348 1 18122905334966719569

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.32
2.53
0.97
0.54
0.03
0.11
-0.29
-0.98
-0.48
0.14
-0.09
0.22
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.235

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
