71378754
  -OEChem-04252409463D

 26 26  0     0  0  0  0  0  0999 V2000
   -5.2465   -0.1108   -0.0681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -1.1998    0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.2660   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -2.0833   -1.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.0137    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.0160   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    0.0159    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -0.0404   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.2208    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1561    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.2787   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.1622   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.0930    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.2166    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.0092    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.1456    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.8348    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.9138    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.0359   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.1685    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -2.1287    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.0991    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    2.1513    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -1.0573    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -0.1366    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.7153    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  3  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  3  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378754

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.16
11 0.36
12 0.36
13 -0.29
14 -0.15
15 0.49
16 0.14
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.56
4 -0.56
5 0.14
6 0.54
7 -0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 2 7 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0441274200000001

> <PUBCHEM_MMFF94_ENERGY>
27.5644

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18129928006486657970
12251169 10 18409724071770092832
124424 183 17022903436600138753
13134695 92 17676766565062623668
15375358 24 18131351899619382891
15375462 478 18408880750467337616
15775835 57 17060618893357191319
15852999 172 18273501156230415450
16945 1 18042707047342164465
17041 49 17894918420608497317
17802600 8 17530679909952132205
17980427 23 18411979182487267668
1813 80 16009313072685261570
192875 21 18261108595260162045
20201158 50 18131358496652330059
20279233 1 17846222167748731643
204376 136 17274815891946870898
21503847 285 12251904793700559767
21730867 7 17632021870539850286
22079108 93 16701722943701309778
23175994 123 14851605449206007926
23227448 37 17200494506810630280
23402539 116 18337659871988021951
23419403 2 18117529977354234772
23557571 272 17988373580617826873
23559900 14 18059299738899706982
24859131 72 18337382739318362074
296302 2 17203327797413073731
3286 77 17022906782801434533
74978 22 17531539787704856497
9981440 41 16958175436398126216
9999458 23 17774995821855247600

> <PUBCHEM_SHAPE_MULTIPOLES>
316.2
8.38
1.62
1.45
1.93
0.11
0.47
-0.39
-3.18
0.02
0.92
-1.37
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.085

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$