5378823
  -OEChem-10081905453D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.2811    0.6519    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -2.8118    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    2.5526   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -2.1758   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -3.1346   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    0.8997    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -0.8164   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.4514    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.4556    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.0999    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.9961   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.7310    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.9599   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.5861    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.4471   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.1765   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.0896   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    0.0470    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.4255   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.3830    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    0.5723    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.8203    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    1.0782   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    2.5463    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    0.0737   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0213   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -0.0972    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.5577   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    0.4959    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5039    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -2.8880   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    3.9444    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    4.5864    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    3.9923   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    1.9166   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.1512   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    1.3345   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5378823

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 0.09
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
31 0.45
4 -0.53
5 -0.57
6 -0.36
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 7 8 9 11 12 rings
6 10 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0052130700000002

> <PUBCHEM_MMFF94_ENERGY>
88.3977

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270096003853911842
10411042 1 17834114526182862311
10498660 4 18342456997928009633
10615611 76 17604167989707732724
10670039 82 18409166606347834572
11315181 36 17968658332372894580
11796584 16 18343024385674709790
12107183 9 18046334237629310610
12173636 292 18339918221827365463
12236239 1 17749384906162699018
12390115 104 18271816679031805609
12403259 415 18131353024573701686
12403814 3 17458619008720606853
12596602 18 17312821606192636800
12788726 201 17680164150297511859
13140716 1 18048036569381496683
13540713 4 18193855760199697751
13540713 5 18266161848076119835
13965767 371 17824822239345240709
14251764 75 17838906932449209561
14341114 328 17675919885248131448
14508225 48 17911223233973437791
14739800 52 18121206839512742928
14790565 3 18335144219586260788
15042514 8 18122347045422930563
15196674 1 18410855425821580198
16988056 13 15667862746824376109
17980427 23 17822017518484740517
20645477 56 18342179981047711121
20645477 70 16630257935186499566
21033648 29 17774992523220293624
21033650 10 18264232295220676996
21065198 48 18114173134205087362
21267235 1 18265900344465272443
21279426 13 18200319806043875742
22122407 14 15936411139173079725
2297311 6 18270970157830370842
23366157 5 17970909960051057602
23402539 116 18341327872938084020
23557571 272 18272939357739367844
23559900 14 18273220781624747126
283562 15 18411135857960099099
2916195 48 18201150044697093920
34797466 226 17915757559918195548
350125 39 18410575102634687217
469060 322 18265635293770024033
5104073 3 18190748523064204265
5265222 85 18269563909309729734
5283173 99 18342740732521618128
542803 24 17894629284079751212
6327066 14 18189892016397272069
7064713 232 18334854978738882492
7808743 9 18409448050896030401
9981440 41 18334579031654191955

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
12.44
3.01
0.92
13.01
0.34
0.1
7.84
-1.3
-5.19
-0.09
1.23
0.12
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.745

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$