126814851
  -OEChem-06192423273D

 31 32  0     0  0  0  0  0  0999 V2000
    3.0216    1.3822    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.9253    0.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -2.8497   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -0.4598   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    3.6985    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -1.4858   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -1.7800    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -0.8692   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.4659    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -2.6726   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    0.5210   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.6622   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.1181    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.0651   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    0.3250    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.8905    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5421    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    1.7142   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    3.0441   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -0.0463    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.1329    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.3669    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -3.4134   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.1543   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -2.7477   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -0.7738   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -1.6825    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.7755    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2244   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    3.6381   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    3.5726    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126814851

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
6
11
49
31
24
8
5
32
33
54
46
45
52
47
51
18
44
53
26
42
39
2
10
12
21
3
41
48
14
20
25
37
35
29
50
13
15
43
38
30
9
55
40
16
23
34
27
7
36
22
28
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.08
11 -0.15
12 -0.15
13 0.07
14 -0.15
15 -0.15
16 0.62
17 0.48
18 -0.14
19 -0.3
2 0.03
20 0.27
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.73
5 -0.56
6 -0.2
7 0.01
8 0.05
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 4 donor
1 5 acceptor
3 2 3 7 cation
5 2 3 6 7 10 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
107

> <PUBCHEM_CONFORMER_ID>
078F0A8300000001

> <PUBCHEM_MMFF94_ENERGY>
28.4436

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410011074006041236
10608611 8 18268425725100185243
10670039 82 18335991947414711716
11615756 256 18339641144369872329
12100795 323 18042959874592612772
12173636 292 18270108136488143582
12403259 118 18337095779267617954
12403260 363 18337657642494391578
12596602 18 17096081531844936528
12633257 1 17971743372599782576
12788726 201 17467062382012992786
12978246 48 18336543923368209432
13177829 73 18337106874101988632
14251764 38 18335983082032318056
14251764 75 18340783575532783472
14415576 193 18340485577985014186
16760501 71 18267595602749214217
17834072 32 18195526983181707169
18186145 218 17560803281352190690
20449540 30 18201720596726350233
21065198 57 18266176124188845563
21652331 79 18410574019817203171
21709351 56 18267296543516698942
21734292 116 18194683902407962484
21860390 5 17696747766377323828
21864079 5 18410571773449048134
23227448 37 18267862792447868213
23559900 14 17912356537665627707
245318 6 17315934431254494756
2637199 183 18336272322958466990
474 4 18040715904703974802
7097593 13 17536577522461615691
7808743 9 18122625222117341896
8199 26 18337391651312087220
9981440 41 18334856160049957722

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
9.82
3.92
0.78
3.62
2.18
0.03
7.28
-0.45
0.09
-0.49
0.5
0.03
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.248

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
