21895
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -2.1078   -0.3487   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.0384    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -1.0159   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.0649    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7758    0.1549   -0.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0990    1.3420    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.9953   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    0.2409    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -0.5175   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.2503    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.6465   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8085    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.0880   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    0.3605    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.7185    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    0.7239   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    2.1882    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.6130    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.6987   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -1.5503    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.9247   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.6191    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -2.1632    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.2357   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.8714   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -1.3754    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.9947   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.7035    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
19
31
34
25
33
3
6
30
26
12
11
23
22
9
16
4
24
32
14
35
17
13
28
10
5
29
27
2
18
21
8
7
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.68
4 0.28
5 0.56
6 0.28
7 0.14
8 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 2 4 5 6 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000558700000013

>  <PUBCHEM_MMFF94_ENERGY>
37.7349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240490186857552352
11031198 65 13398626156485657504
11132069 177 17561363985111289623
12236239 1 18411419510078533612
12251169 10 18333449841917957222
12346177 29 14346087463828676569
12932764 1 15625935392001651124
13581323 91 18059852844387113790
14144814 61 18408886205133715280
14251717 144 17967533467252567978
15375358 24 15285360634563893168
15775835 57 18342178869115573984
17802600 8 18413385432316008736
17862501 102 18408880711580672946
18522853 276 18342737416506029360
19050596 39 18411140220971177427
200 152 18259700099421468039
20279233 1 15936413333859019520
20528008 55 17676490561636584995
20559304 39 18341613685884504352
20645477 56 15985093124689206506
20645477 70 17530959155577228082
21501925 9 18259983756141299352
22485316 2 18040433296014082171
22854114 59 18040435494836754172
23048698 100 18259988171473265640
23402539 116 18131623491586143343
23557571 272 16917078736677365592
23559900 14 17985551052496168279
26918003 58 17894348886554269745
4047638 21 14979953679653203982
474 4 18116718619830761340
5374978 207 18342455937123419385
537710 114 18342178885921039713
57812782 119 16732703843765580288
69090 78 17313103072642716251

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.76
1.26
0.91
4.2
0.02
-0.03
-0.61
-0.69
-0.34
-0.1
-0.1
0.07
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.033

>  <PUBCHEM_SHAPE_VOLUME>
153.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
