48542
  -OEChem-05052419503D

 26 26  0     0  0  0  0  0  0999 V2000
    0.9671   -2.1680   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.6627    1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    1.7091    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.1813   -0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    1.2324    0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -0.5399   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -1.7154    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.1763   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -1.0686   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.4763    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -2.4613    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.7925   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.9804    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.1049   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -2.4107   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -1.3896    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.5310   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    0.9407   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.9105    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -1.8334    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.2846    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.4482   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    2.0076    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.1415   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    2.4927   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    2.8121   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
48542

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.57
12 -0.29
13 0.69
14 -0.3
2 -0.57
22 0.37
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.49
5 -0.49
6 0.12
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 13 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>
5

> <PUBCHEM_CONFORMER_ID>
0000BD9E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4116

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18260821648294318511
12423570 1 13055423535849911083
12725867 57 16750669619150927013
13024252 1 15938357390633839632
13132413 78 17327427265147200344
137420 1 13889845414314542087
13839132 238 18333725810546167181
14120999 15 17409084699586655989
14817 1 14134190647669321323
15852999 172 18411972564195215856
16945 1 18054484053525611343
18534176 82 18117832424475961580
19837323 101 18262223542873630405
20820808 20 18268137670085942493
21524375 3 18265871653666770189
21947302 44 18338789014183963509
22112679 90 16829246165979574251
22344851 12 12147103373803932130
22344851 341 18337381639669824515
23402539 116 18045200872847592167
23419403 2 17979394947216867323
241688 4 17192638104823500742
25 1 18342175509987191309
2748010 2 18129398127665449364
305870 269 17970891281163823445
3250762 1 18409174306849916079
430814 3 17823951537989736421
81228 2 17896889961253409211

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
3.19
2.46
1.45
0.35
1.03
0.28
-2.66
-0.78
-0.1
0.37
0.12
0.36
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.939

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$