5280507
  -OEChem-06181301523D

 29 29  0     0  0  0  0  0  0999 V2000
    1.2337   -2.7024    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.8054   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.9183    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    0.0205   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.4839   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.3595   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.9145   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.3855   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -0.8886   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -0.4580   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.9749   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.2764    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.8302    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -3.5550    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    3.1903   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    2.4419   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -1.5662   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    2.0008   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.7396    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.8014    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    1.8629   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -0.1527   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -3.4480   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.4197    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -4.5859    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    3.4830    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    3.4652   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    3.7524   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.0905   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280507

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
4
6
3
5
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.18
12 -0.29
13 0.42
14 0.28
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
22 0.45
29 0.4
3 -0.53
4 -0.68
5 0.03
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
005092FB00000007

> <PUBCHEM_MMFF94_ENERGY>
55.2552

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409731746481050798
10608611 8 18261952956061456477
10967382 1 18410576150057730362
11471102 20 18410011018192513365
12346645 6 18408885143944802173
12532896 13 18195809789334132868
13140716 1 18337386136321053762
13380535 76 18335421296289126395
13380536 305 18411143532575604796
13862211 1 18266176137263579962
14251717 144 18411417285217012903
15442244 35 17836370346090607505
16945 1 18338514127845125812
193761 8 18122627421045469922
20510252 161 17189544599095006952
20645477 70 18335135359215837375
20871998 22 17836931100814684374
21452121 199 17684641035270375722
21499 59 18337950211798661989
21501502 16 18195240246853851310
21524375 3 18200593708460493204
2255824 54 18411984628637018015
2334 1 18266742578618646386
23530152 11 18338803423794031582
23532345 1 18409732850920862921
23558518 356 17612871908964152384
257057 1 17616248083306658450
2748010 2 18263942092437962314
3060560 45 18410858737404642822
33824 294 18408603652273415139
581208 293 18411696578345042985
633830 44 18201732764253181389
7364860 26 18339364063044212201
81228 2 17470165224925969720
81539 233 18333731342569558733
8272917 22 18341056203508846933
9709674 26 18336834078964045963
9999458 23 18409171004072228630

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.52
3.37
0.62
9.64
1.88
0
-3.05
-0.22
-3
0
0.15
-0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.382

> <PUBCHEM_SHAPE_VOLUME>
166.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$