5280802
  -OEChem-04252403503D

 27 27  0     0  0  0  0  0  0999 V2000
    2.7973    1.8736   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -2.6843   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.8324   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    0.1096   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.4422    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.9496   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -1.3496    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.4140   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.3778    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.9216    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    0.8885    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    0.1478   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    3.2467   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -3.5736    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    0.7398    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    2.4256    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.6256    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    1.9110    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -0.0478   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -0.8676   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.5048    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    3.5211   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    3.8391   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -3.4590   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -3.4847    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -4.5921    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.7808    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.28
15 0.5
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
20 0.15
27 0.06
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
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>
0050942200000005

> <PUBCHEM_MMFF94_ENERGY>
55.8261

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409448081002427918
10967382 1 18410575058919661922
11471102 20 18410291398010566325
12346645 6 18409165523741762621
12532896 13 18195527219103812468
13140716 1 18337385045293813578
13380536 305 18410859867112806156
13836976 161 18408324388840767887
13862211 1 18266177236806849762
14178342 30 18052809252551151080
14251717 144 18411418380328139359
14415576 193 18407761434830074205
14911166 2 18411149017396502654
15442244 35 17836650725855912921
15477762 27 18339642222564854087
16945 1 18338526231036572808
17134986 127 18190753131243008692
193761 8 18122628529147032306
20645477 70 18335697209678781895
20820808 20 18341048609437280441
21452121 199 17684921415009326922
21499 59 18337949116550385485
21524375 3 18188769569126670072
221490 88 18409175419689440451
2255824 54 18411983533409795007
2334 1 18194686092687549122
23402655 69 18341046338037877765
23530152 11 18339082708326878254
23532345 1 18409731755714745433
23558518 356 17612588239222171784
257057 1 17616811037628893586
2748010 2 18192447457011942618
3060560 45 18410575067683832638
3071541 37 18334863818013302796
33824 294 18408885127207940771
58051976 378 18413386523490552311
6025842 7 18411414004262802287
7364860 26 18411700941651903627
81228 2 17398388014863912034
81539 233 18334011718055708157
8272917 22 18341055108297396269
84936 182 18202001053369369089
9999458 23 18408887334351431462

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.58
3.38
0.6
10.35
1.76
0.01
-2.93
-0.49
-3.2
0.01
0.04
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.818

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$