70039721
  -OEChem-05122402573D

 31 34  0     0  0  0  0  0  0999 V2000
   -2.9349   -0.4990   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9708    0.3607   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.0137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    0.9644    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.4597    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.7475    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    1.3106   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.1093    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -1.5872    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    2.2515   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -2.3981    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    1.8789    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.4152   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.7123   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.8693    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -2.5551    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    3.1463   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -3.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    3.4326   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -3.2765    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    2.4237   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    1.6264    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.5701    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.3841   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -0.3278    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -0.2353   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   -1.7810   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -1.6880    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
70039721

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.21
10 0.21
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.16
17 0.49
18 0.16
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
31 0.15
7 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
6 1 3 5 6 7 10 rings
6 2 4 8 9 16 18 rings
6 3 4 5 8 11 13 rings
6 3 4 6 9 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042CB8A900000001

> <PUBCHEM_MMFF94_ENERGY>
70.7808

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.51

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337662040614404979
10411042 1 16393243583962047247
10608611 8 18410290306935885781
10863032 1 18340486677316917145
10967382 1 18410575106222454342
10980938 120 18409731742070045346
11132069 177 18411694362004787824
11471102 20 18410569617507405847
12011746 2 18410012156195115447
12382932 28 18339643338997667512
13132413 78 18412826863213249285
13140716 1 18338514119123329296
13221675 6 18410575127718448299
13380535 76 18409729594660581626
13862211 1 18410568492052342530
13897977 150 18338232652916030869
14178342 30 18124023534329757248
14790565 3 18337968877431748300
15196674 1 18410856534049385828
15442244 35 18194964028484750338
15536298 74 18343584023231873414
16945 1 18122626325264274564
193761 8 17906170646697854180
19591789 44 18410857667836752222
200 152 18202273728548069549
20510252 161 18272371987821805969
20905425 154 18196936569772743678
21267235 1 18410865364412787438
21501502 16 18338515231662354867
2334 1 18410575110459275936
23402539 116 18342447137062496942
23419403 2 15737322396785176344
23463225 33 18408039606828805752
23559900 14 18343303657301055268
238 59 17467306134090898357
2748010 2 18410575089010800364
2871803 45 18409725162575838871
335352 9 18122626054670733878
34934 24 18338228246195208545
350125 39 18337114582729638341
43471831 8 18335699408180168498
5104073 3 18410292480131095392
528886 8 18411414033747356970
53812653 166 18413667998161353320
7364860 26 18341895203251718726
8809292 202 18188212125263235211
9709674 26 18411423899213895975

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
6.03
2.86
0.61
1.69
0.1
0
-0.36
0
-0.16
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.478

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$