10061548
  -OEChem-10101914363D

 32 34  0     0  0  0  0  0  0999 V2000
    1.4017   -2.7398    1.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -2.7541    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.8624    1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.0651    0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    2.6812    1.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.5210   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.5097   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.8568   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.8669   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.8141    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.8152    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.3886   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.3704   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.3238   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -1.3429   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.2562    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.9064   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.8807   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.4507   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.4774   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    2.4521   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.4321   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -2.3808   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -2.4022   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    1.5908   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.5581   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.8317   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -0.8660   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -3.3196    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.5029    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    3.5213    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    2.1443    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10061548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.05
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
31 0.37
32 0.37
4 -0.29
5 -0.8
6 0.12
7 0.12
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 acceptor
1 5 donor
6 6 8 12 14 17 19 rings
6 7 9 13 15 18 20 rings
7 4 6 7 8 9 10 11 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
009986EC00000001

> <PUBCHEM_MMFF94_ENERGY>
103.6959

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17240201031994162567
11370993 70 18042118920274792660
12035759 4 18050006593063910086
12716301 132 17756129443040756376
13009979 54 17834945374251457971
14251745 187 18118680160889214957
14617773 55 18054505798881785850
14761567 1 18335420170664887714
14817 1 16621477045641611160
15420108 30 16395775763166232056
15906896 17 17841464477476458185
16752209 62 17699558144343028125
16945 1 18186238433018835022
17357779 13 17685215367277651143
18186145 218 18261112950071806670
19765921 60 18187645756542135263
19930374 2 16468946732548569464
20361792 2 17275102846885295629
20510252 161 17972617729452698074
20600515 1 17608897968724821226
21452121 99 17751062824782912859
22112679 90 17838329688184081000
22182313 1 17759512670838296647
22802520 49 18120378914986215863
23382010 3 18188203299041813743
23388829 49 17470154869638701186
23419403 2 17909562983561354051
23493267 7 16805598226571886403
23526113 38 18269273632932003792
23557571 272 17702082708512135650
23558518 356 18271258131552004208
23559900 14 18409733985171862044
238 59 17480558869646595365
25 1 18041278772847335039
2748010 2 17615405196185801867
2803657 2 18124031230631465992
3323516 105 18268987760214834959
353137 74 18336836298865681724
394222 165 17458902622359032914
5262128 65 18129396924942829230
53917941 68 18265347122728723980
549884 4 18341320163234397861
5845 1 14234565472333836425
6438718 38 17343820055794043873
6786 2 14683244153201279131
6992083 37 16751831742643392315
81228 2 18058740087107051768

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
5.01
3.06
1.61
0.13
0.16
0.2
-0.25
-3.61
0.01
2.1
-0.1
0.36
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.167

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$