10638
  -OEChem-04252406473D

 20 21  0     0  0  0  0  0  0999 V2000
    0.5189   -2.6829    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.5887   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.7738    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.6823   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.2159   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.3160   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.7946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -0.1392   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.6782    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.6140   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.0849    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1482   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    2.2580    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.9656    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.3038   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.6772    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.8852   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    3.2592    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.0313   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -2.1721   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10638

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.37
17 0.37
18 0.15
19 0.4
2 -0.57
20 0.4
3 -0.43
4 -0.43
5 -0.9
6 0.09
7 0.09
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 3 4 6 7 9 10 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000298E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9413

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682562050338948
12423570 1 9615737511466083723
13140716 1 18410855438700876528
13380535 76 18123463049560631444
16945 1 18410575084737003397
193761 8 18194401314944193860
19973954 147 18338518671762366821
20588541 1 18192998110262940437
21040471 1 18338517572414522688
21501502 16 18338799042969457660
2334 1 18338799017247113636
23552423 10 18190461764713430700
23559900 14 18270415996546453156
241688 4 17185878289950148376
2748010 2 18410293631229874068
2897 32 18265333000300838788
5084963 1 18130791204180855099
528886 8 18339074887228225648
66348 1 18410294760837901880

> <PUBCHEM_SHAPE_MULTIPOLES>
240.85
3.3
2.73
0.58
0.15
0.55
0
-0.52
0
-0.04
0
-0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.956

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$