5281611
  -OEChem-09042105513D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.3602   -0.7859   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    2.6709   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    3.0104   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -2.6617   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -1.0738   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.6940    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.3174    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.5776    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.0463    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.5955    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.8691    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    0.8458    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7079   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -1.5607    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.2099    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -0.2281   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -0.2863    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -0.5549    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.5734   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -0.7366   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    1.8294    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -2.7017   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.0722    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.1048   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -0.1617    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.6794    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.7139   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    2.3575   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502   -2.3757    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -1.1447    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281611

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.09
11 0.47
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.05
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 10 11 rings
6 6 8 12 13 14 17 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
30

> <PUBCHEM_CONFORMER_ID>
0050974B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.0889

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197757939977781930
10411042 1 18338517568657573611
10616163 171 18410575046045829198
11046707 91 18409730668628888635
11543360 7 15719393983737394027
12032990 46 18340207487737607095
12107183 9 17469032268783622602
12236239 1 17749111050410472670
12363563 72 18338804515016379063
12553582 1 18335699455598654731
12788726 201 18188768336608115849
13140716 1 18340208583091697313
13288520 33 18410856555403039487
13740256 8 18410576227140418290
13862211 1 18411417341294655143
14115302 16 17676493881678082982
14386348 63 17917713474569796238
14790565 3 17691693281708812793
15099037 37 18343299241067086932
15196674 1 18410855503241637889
15536298 74 18341048643818169609
16752209 62 18261382317846932867
16945 1 18410573942724316421
17492 89 17979916343752629103
17804303 29 18413669119248076817
18222031 100 18270674389524499503
19141452 34 17846779637424396111
19862831 5 17603307046480734802
200 152 16732985297573422572
20028762 73 17986110932181801071
20374829 77 18410855473366719015
21033648 29 17059761239700973674
21065201 7 18269553849852685354
21267235 1 18408891758790517539
221490 88 18118691156311629555
2297311 6 18341902870148195870
23366157 5 17970629816398027684
23402539 116 18409726248854509150
23557571 272 18201158737615812212
23559900 14 18412255143021135464
26918003 58 17132396111687644426
2748010 2 18267013037468713389
3004659 81 18113334236502323703
335352 9 18410291411654954901
465052 167 18267313212612133831
474 4 17169285913038795500
5104073 3 18270125746412746195
573450 72 18188484666966121162
59755656 215 18267022760678832759
602551 16 18413387614428238682
67856867 119 18188495787027354116
7364860 26 18126849536542219048
7495541 125 18131067143693762136
77492 1 17604154718680423136
7970288 3 18338233876898359971
8863177 126 17608103267169229867
9709674 26 18120091942857775587

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.24
2.33
0.91
5.2
1.11
0
-6.25
0.01
-2.65
-0.01
1.02
-0.12
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.713

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$