2345
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.0563   -1.3034   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.8181   -0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.5461    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.3183    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.0358   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.2021   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.8185    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.0785   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -0.4842   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.5364    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.2796    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -1.0979   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.8850   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    1.3895    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.9880   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    0.2556    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.3619    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.9017    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.2678   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.3359    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.9912   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.6014    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    2.1724    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -2.0779   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    1.4437   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.3576    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.8702   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.3413    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2345

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
15
6
9
12
21
18
8
4
20
2
5
3
17
13
10
16
7
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.42
5 0.09
6 -0.15
7 -0.15
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 9 10 13 rings
6 5 11 12 14 15 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000092900000013

>  <PUBCHEM_MMFF94_ENERGY>
60.0983

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261103050246574845
11132069 177 18040992964258944565
11615757 297 17846782918457182635
12107183 9 17691689987204061883
12346645 44 18335417958846381683
13081056 2 18341894103745573649
13897977 58 18412266142716944117
15196674 1 18411136935120891641
15239154 128 18412263930334195489
15375358 24 11169910580619568761
15536298 74 18413387648513527308
15788980 27 10879994661821808821
17834072 14 8142087563141038520
17834072 33 18343016714071328191
18186145 218 18335977606175498748
19422 9 18411980234933089866
20279233 1 12179846078470243969
204376 136 16298391279106140786
20645477 70 18059579049055048182
21250096 35 7781517009820319869
21267235 1 18410864265265007119
21652331 79 18410292506122853513
22485316 2 7853572405014431209
22854114 59 17966968322407223981
23402539 116 18131626794394868884
23402655 69 18272653454661794524
23559900 14 17986391083669553119
2916195 48 18129088078435251920
296302 2 15140678072945076399
3545911 37 18412827988383735425
4047638 21 18335140908392653138
4214541 1 18341895173456102925
474 4 17895759628982723156
4990 188 18273220781139463398
5104073 3 18410573976809567275
522135 26 18273496758584363230
5281201 14 18201444657714603156
633830 44 18409726266066000854
7495541 125 16558462110372378219
74978 22 13829833773080277862
77779 3 18342176665359358255
9882013 296 17676202472526367325

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.78
1.58
0.83
1.85
0.11
-0.05
1.41
0.49
-0.08
-0.13
-0.29
-0.03
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
683.731

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
