91600
  -OEChem-10091909233D

 44 47  0     0  0  0  0  0  0999 V2000
   -5.2751   -0.4576   -0.2450 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855   -0.0473    1.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.4534    0.0134 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.0226   -1.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.2131   -2.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.2702   -2.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    0.0530   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.5086   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.0673    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.4758    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.0486    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -1.4732   -1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.7533    2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.8586    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.1935    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.4234   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.4389   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.3045   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -1.9610   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.4437   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.7261    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    3.1890    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -3.1662    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    3.7537    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -2.9325    2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    4.1367    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.1133    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.0479   -3.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.7832    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.9395   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    0.1386    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    1.1761    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -2.4467   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.1823   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.4842   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -2.7502   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -1.8381   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.5518    4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    3.4912    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -4.1104    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    4.4945   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -3.6925    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    5.1739    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.1629   -4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 28  2  0  0  0  0
  6 18  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 23  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91600

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
3
5
7
6
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.34
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.04
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 1.16
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.31
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.71
6 -0.57
7 0.69
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
3 4 6 18 cation
3 5 6 28 cation
5 4 5 6 18 28 rings
6 10 14 16 22 24 26 rings
6 8 11 12 17 19 20 rings
6 9 13 15 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
000165D000000001

> <PUBCHEM_MMFF94_ENERGY>
125.2374

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18125177167247196192
11421498 54 18115322084869149841
11443803 9 17187325303852209308
11578080 2 11937937182631478164
12160290 23 16530556174230931058
12293681 160 18192175805026728716
12788726 201 18124047732297016766
13009979 54 17829609457290937922
13149001 5 17904513992144588788
13533116 47 18040712559789861859
13583140 156 18261946432332746147
13726171 33 17981069438764863425
13965767 371 18130776868044738977
14955137 171 18410286991416767282
1601671 61 17914355488992074753
17980427 23 17127848579103248473
19078846 21 18339641114690073657
20600515 1 17774996843535484402
20602899 9 17171280358111345814
20691752 17 18043806713230476628
21033648 29 16844723115612791867
23352939 185 16987462883325145676
23419403 2 17330327059804555664
23558518 356 17617934077023960061
23559900 14 17203608224824043759
25222932 49 17187254290726560663
266924 1 17900558786931923166
3380486 77 17480526803647980887
35225 105 16595615883668927857
376196 1 17624965424093870473
404807 14 16986067620650664116
474 4 17977646930013760249
497634 4 15623168987425802332
5845 1 7847324770025118132
9981440 41 17049922011024396968

> <PUBCHEM_SHAPE_MULTIPOLES>
539.46
5.79
4.08
3.02
9.55
3.36
0.75
-0.8
0.34
-2.97
-2.79
-2.84
-1.65
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1217.156

> <PUBCHEM_SHAPE_VOLUME>
285.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$