25429
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5300    0.9377   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.6809   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.4616    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6522    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -1.2144    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.5219    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.8101   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.8573    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.5944    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.1084   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.2792   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.0475   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -0.3634   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.9393   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821    1.2645    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    2.6232    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -2.1359   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    2.0828   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.2610   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.2138    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    1.8513    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    2.9193   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.8510   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25429

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.78
14 0.28
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
3 0.03
4 -0.57
5 -0.49
6 -0.15
7 0.23
8 0.25
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000635500000002

>  <PUBCHEM_MMFF94_ENERGY>
34.5487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.515

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853252573325236
11132069 177 18412256238047619001
12162725 195 18411418401655230796
12932764 1 17458616783632128482
13380535 76 18411419479724099383
14144814 61 18408322176779512408
14325111 11 18410856563961273537
14415576 193 18411984663213034388
14897335 6 18411416254361532364
15196674 1 18410574006663457733
15442244 35 18122343480477943698
15536298 74 18413389856374741300
16945 1 18194683657789264835
17802600 8 18410005520692390212
18186145 218 18341898446010185980
200 152 17917704691351002951
20510252 161 18342179989991190849
20528008 55 18409163320650029277
21267235 1 18410583876524807627
22485316 2 8862940567581387754
23402539 116 18271515429624425735
23463225 33 18335700511970484366
23559900 14 18270677559263163246
474 4 17459474527636030644
5104073 3 18410012151889579737
6333449 129 18411698764525516727
69090 78 18343578555643774623
7364860 26 18194964037254526546
9709674 26 18412269436561799582

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.43
7.3
1.78
0.58
3.17
0.42
0
1.62
0
0.29
0
-0.06
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.759

>  <PUBCHEM_SHAPE_VOLUME>
144.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
