5803450
  -OEChem-09042103153D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.4559   -0.6531   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    1.3168    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.2690    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.9290   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -1.0507    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    1.2862   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    0.5987    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -0.3490    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -1.3619    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.9752   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    0.1568    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.2800   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -0.4096   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646    0.4305   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.7208    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.3467   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -1.8678    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.3221   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.6394    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.3944    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    1.8100   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.3224   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    0.3803   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0056    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -1.2185   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    1.1395    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743    0.0071   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    0.9192   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5803450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
4
13
6
12
14
10
3
7
9
15
5
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.49
12 -0.14
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 0.06
5 -0.15
6 -0.15
7 -0.18
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00588DBA00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5175

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18407762551415666862
11315181 36 18343588447443846944
11401426 45 18411696600041302133
12236239 1 17312822671497272566
12815109 37 18342458140705451022
13288520 33 18412546496168997029
13533116 47 13901916557755440958
13690532 89 18408604759878890829
14115302 16 18040724700628101246
14123238 8 18202565073048454782
14911166 2 18408317796482517741
15048467 5 13190333553092069351
15196674 1 18338516446948098057
15242439 84 18409167714348812546
17834072 8 18334010583941612615
17834076 25 15574715789599033953
18186145 218 16950557843841212420
187816 3 17675925400138931641
200 152 17561081393042200683
20279233 1 18059864964858851814
20645477 70 18202286853984424798
21119208 17 17894912936124852582
21267235 1 18409175410698267338
22485316 2 18201435917181998342
2297311 6 18342749489959726876
23402539 116 18272364274571777453
23557571 272 18335423417866145660
23559900 14 18411696634332761232
26918003 58 17346598581970538266
3004659 81 18188213092585892446
366044 4 18407759231459038835
4214541 1 18411138004868519592
42788 4 18410855464423142101
5104073 3 18410856606974147056
5374978 207 18413101780070194344
542803 24 15791451521898321838
58051976 100 18410574015522612846
69090 78 18343862233922929311
77779 3 18410576197634660488

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.66
1.27
0.63
6.6
0.02
0
-0.91
-1.16
-0.24
0.05
0.03
-0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.963

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$