71400775
  -OEChem-04262410343D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.1653    2.1823    1.3405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.5863   -1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.8941    0.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0934   -0.2177    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.3798    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.5850   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.2566    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.4065   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.7100    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1317   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.5161   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -2.6523   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.5563    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    0.1996    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    1.9395   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    2.4507   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    0.9064   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.4053    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -1.2402   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.2125    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.3077   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.8609   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.4689   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -2.8792    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71400775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
28
37
5
39
35
7
17
18
34
14
40
8
16
41
36
32
21
3
13
12
22
26
23
24
25
19
10
9
4
11
15
31
2
30
27
6
38
33
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.16
11 -0.15
12 -0.3
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.43
4 0.14
5 0.17
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 2 5 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04417D4700000001

> <PUBCHEM_MMFF94_ENERGY>
29.7231

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17632026290135194358
12423570 1 15037005246137578865
12716758 59 18058174912302067874
12932764 1 18114752538257431556
14128692 85 18188486998816987942
14817 1 16913736234572122179
15775835 57 17968387740484810860
15852999 172 18053360133530283030
16945 1 18411135818413395009
20082192 1 18335989649190067308
20711985 344 18272376368988705555
21930827 45 17773326646638948777
23557571 272 18272932756390562096
276578 36 17482006540061259617
305870 269 17334222225543030497
5084963 1 18041005007500392280
7364860 26 17336469009219704371
81228 2 18131356284760036225

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
3.8
2.2
1.34
1.97
0.6
0.01
1.13
0.27
-2.17
-0.24
0.22
-0.49
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.8

> <PUBCHEM_SHAPE_VOLUME>
146

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$