67348892
  -OEChem-04192415363D

 40 42  0     1  0  0  0  0  0999 V2000
    4.7735   -2.8456   -0.8589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.8830    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    3.5241    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.7544    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    3.0567   -1.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    1.2096   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3026   -0.1240   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.8652    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.3484    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.4251    2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    1.1336    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    2.7196   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.5722    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.7221   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -1.1834    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.5674   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -1.7963   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -0.9199   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.5529    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -2.2485   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -2.8813    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.4199   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -3.2292   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.7724   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.5015   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.0859    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.1695    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -0.2380    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.5618   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -1.3522    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.0485   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.3179   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -0.1657   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.2954    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -2.5195   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -3.6450    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    4.5102   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    4.6323   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    5.1204   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -4.2636   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67348892

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
31
24
13
20
25
12
28
7
27
15
22
30
23
14
17
26
2
11
3
21
29
10
16
4
8
19
9
18
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.2
11 0.57
12 0.57
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.3
23 -0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
40 0.15
5 -0.73
6 0.36
7 0.12
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 7 9 10 11 rings
6 13 18 19 20 21 23 rings
6 7 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0403A99C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.9077

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.536

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17475804143203020544
11421498 54 17333689418334244131
11488393 25 17467088761332118850
11582403 64 15678486486032937784
12363563 72 18410854408109854167
12553582 1 18333452027898425899
12633257 1 17560814177521021675
12788726 201 17970062232126660974
13631057 29 18342181012653161534
13681431 1 18191303982035835701
13965767 371 11959194985370694675
14022347 108 18187917370616650723
14863182 85 17549814929521119691
15163728 17 15794541334388251621
15463212 79 17826801326442798850
16752209 62 17969488313333174501
17357779 13 18201141209411282935
1813 80 18408890663209619931
20600515 1 18044625742372544705
21452121 199 18338234997767584471
23114952 82 17899970836116309919
23557571 272 18336531760120644640
23559900 14 18339069488417534615
23598288 3 17535787059558027517
26353 1 18113894987522225717
298252 57 17176596251749630544
3060560 45 17111281374346325253
404807 78 15305034561219771071
4280585 95 18334002917947260850
5262128 65 18190176982875821795
531348 171 17467370928506101902
57527306 92 16880498972854030557
6438718 38 16956212374745793340
81228 2 18337668612183451673
8809292 202 18057886840282269690

> <PUBCHEM_SHAPE_MULTIPOLES>
453.5
6.37
4.83
1.91
2.14
4.1
0.54
-8.89
-1.58
-1.28
-2.31
0.71
0.99
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.267

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$