53797116
  -OEChem-05042414013D

 31 32  0     0  0  0  0  0  0999 V2000
   -6.3383   -1.2422   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    1.1813    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.6544    0.2868 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1015   -1.4738    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.5447   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.4724   -0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -0.3166    0.3502 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1565   -0.6536    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.0985   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.0478   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3293   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    0.7820    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    1.3258   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -1.6051    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.7306    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.3934   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.9488   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.0990    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.1793   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -1.1630    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.0908   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    2.0968   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -1.6000    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -2.6332    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    2.7743    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    2.3941   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.8006   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.3961   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.0317   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -2.1719    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -0.4128   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  3  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53797116

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.14
11 0.1
12 0.54
13 -0.14
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.52
30 0.15
31 0.4
4 -0.52
5 -0.46
6 -0.49
7 0.91
8 -0.12
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0334E0FC00000003

> <PUBCHEM_MMFF94_ENERGY>
67.3652

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201428225697301640
10354089 29 18411420601242943264
11315181 36 18333452075490731757
12107183 9 17689435988203603769
12236239 1 18410293609696930760
12507557 5 17775286066802034737
12596602 18 18343301461834094418
12616971 3 17603879905171797093
12916748 109 16774086167622433808
13167823 11 18409167709937943611
13288520 33 18408603678285597639
13668630 136 16443067209654174667
13862211 1 18341049722493167063
13914758 101 17822281363311732141
14251732 16 18412262874077994528
14251764 18 18333449859672657552
14341114 176 18411423878023350354
14849402 71 18267585883365070616
15196674 1 18410858771738182421
17834072 33 18335986440691209060
17857418 61 18333730221461801051
1813 80 17313392188756364158
18222031 100 16660360398632974116
19050596 39 18410015441924354341
19489759 90 18410573990148025553
200 152 18408601483362143647
20645477 56 16559028281313907933
21033648 29 16844995823959832448
21065198 48 18409452483317740269
21130935 74 18342175544832525322
21267235 1 18409736166271527622
22224240 67 18187641436580235978
23402539 116 18411134736720037581
23522609 53 17970376774574406444
23559900 14 18189331445723239865
26918003 58 18186522137494931491
29717793 49 11458419120966204184
314173 85 16443063898075919565
34797466 226 17346324847205539596
3545911 37 18342741788634978556
4073 2 17968663847285132378
42 15 18334860510730196812
4214541 1 18409731746760813885
5104073 3 18411987995955007113
542803 24 17489869328047045848
559249 180 18334292055361879415
67856867 119 18336549429262984509
7495541 125 17988360463655667409

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
16.23
1.66
0.75
4.99
0.09
-0.01
-3.35
3.03
-0.91
0.11
-0.13
0.02
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.645

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$