54689167
  -OEChem-04262415233D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.3670   -2.2212   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.4226   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -0.4158    1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.7839   -0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.1466   -0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.5589   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.7831    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.8801   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.0938   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    1.5300   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -1.5378   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    1.1465    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -1.1779    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    0.1619    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.3736    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.6098   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.7486    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.5926   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    2.1891    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    0.1357   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -1.9458    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.4381    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.3052   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -1.3470   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547    0.3310   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -0.9867    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689167

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.06
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.45
3 -0.57
4 -0.55
5 -0.54
6 0.03
7 0.12
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 11 12 13 14 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>
91

> <PUBCHEM_CONFORMER_ID>
03427D8F00000002

> <PUBCHEM_MMFF94_ENERGY>
61.3852

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412266150958699623
10618630 7 18407759231237219860
10967382 1 18339357565117402596
11132069 177 18272927245551810862
11471102 20 18410569613017175260
11471102 22 18409177613989986763
12032990 46 18410013200209823670
12236239 1 17632293506421602327
12251169 10 18272652380466406779
12382932 28 18340487888624470682
13140716 1 18051121786007784384
13221675 6 18411698807417258358
14115302 16 17240491328865276307
14252887 29 18342185461458012546
14943859 89 14476962289437301559
15196674 1 18411134701795913516
15309172 13 18343303669110044063
16945 1 18339633534035847012
17844478 74 18334014977788166652
200 152 18131060542297327629
20510252 161 18201153265664064120
20645477 70 18410847733598508991
21029758 27 18260554432962835284
21267235 1 18410859837375413998
21501502 16 18265053526873937496
23184049 59 18342179985469447759
2334 1 17618498122573980020
23402539 116 18342726429726420382
23463225 33 18410575101948527756
23493267 7 17604415311199294437
23559900 14 17603866680877880274
26918003 58 17894345592240617587
2748010 2 18267859480811766244
2871803 45 18261106344422803802
3286 77 17489861648445093435
5104073 3 18267294340794081832
537710 114 18409452526483762748

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.05
1.95
0.8
2.55
0.46
-0.18
-1.58
-1.22
-0.31
0.22
0.43
-0.08
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.951

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$