4184
  -OEChem-04232422383D

 40 43  0     1  0  0  0  0  0999 V2000
    0.4556    1.2067   -0.1194 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3078    1.1031   -0.0583 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1406   -0.0413   -0.5301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5114   -0.1084    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.4337   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.3819   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.2885    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.3301   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.6453    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -0.5471    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.5079    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.9976    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.4435   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.2872   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.9398    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.6389    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.7227   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.9719   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    2.4160   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.5922   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.0595   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2574    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.9790   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    3.2973    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    2.6415   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1907    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.2319    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.9442    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.1109    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    0.1360    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.8916    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    1.8835    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.2772   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    2.9442   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -3.1489    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.0048    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.5222   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -4.9656    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.1604   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    1.6900   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4184

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.84
10 0.29
11 -0.14
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
3 0.51
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
5 0.37
6 -0.14
7 0.27
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
6 1 2 3 4 5 7 rings
6 6 9 13 15 17 18 rings
6 8 11 14 16 19 20 rings
7 1 3 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000105800000004

> <PUBCHEM_MMFF94_ENERGY>
78.4197

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17691699199814121668
10764073 3 15943691881886503634
10871710 139 17325788361594153356
11578080 2 15580621026197519110
12035758 1 18340219479413288290
12422481 6 18122089703962006443
12553582 1 17040360683710020138
12643181 29 18341337722200316798
13004483 165 17763733695676440562
13140716 1 18120661235981813281
13681431 1 17549811196999276082
14817 1 13465883033411430795
14840074 17 15312904869956998865
15042514 8 18264210399002934090
15309172 13 18412547604307976384
16728300 4 17534034416696203770
16945 1 18187368782622533712
19591789 44 18410295774613941462
19930374 2 18266753547891429843
20645477 70 17978497651719538869
20905425 154 17608361342261511448
21524375 3 18407759248306241441
21731228 192 18411136939447520560
22112679 90 16399188187169989603
22182313 1 18266484081770178139
22907989 373 18047198736688055445
2334 1 18336274422501090538
23388829 49 16898500606519709009
23419403 2 17541990461143481379
23559900 14 17616522969892876360
23728640 28 18337942498031948498
238 59 18046036325659829309
257057 1 17475230683374052203
2748010 2 18191613902691678603
3091708 16 9194657753845664185
352729 6 18339088201658621517
5262128 65 17335621908461591759
532947 4 18125157135255437934
6138700 20 17979072683526908526
7364860 26 17978507533953528469
81228 2 17832691749055163473
84936 182 17985825930345187800
84936 31 17555147187158934203
90316 7 17763188337750769282

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
5.15
4.67
1.1
0.89
4.77
-0.05
-5.42
-0.46
0.82
0.92
-0.25
0.33
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.209

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$