6433106
  -OEChem-04232412583D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0038    1.7795    1.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.7473   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.7524   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.5178   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.4731   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.7416   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.7366   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.9179    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -1.4213   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.4310   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.9238    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.8913   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -2.4785    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.6403   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.7857   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.2643   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.2560   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.7801   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.4818    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.9790    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.4452    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.4844   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -0.9463   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -1.3513   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.4943   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.3605   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.9597   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -0.4489    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.9850    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.4906    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.7793   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    3.4806   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    3.4771   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    2.3354    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    2.3320    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433106

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
34 0.36
35 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
3 2 8 9 hydrophobe
3 3 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0062295200000001

> <PUBCHEM_MMFF94_ENERGY>
38.0347

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689148332795412021
100427 49 18337121149554818308
12326174 3 18120085341039315466
12423570 1 13058127419515358250
13024252 1 16228336913718128974
137420 1 12739469704037413683
14761567 1 17675924295937158867
14817 1 16165318310055916715
16945 1 17022902354263059959
20653091 64 18193557993810315571
20711985 344 18191586350286395246
21040471 1 17473254375837505894
21524375 3 17181939848111026204
21922407 69 17201364219943574731
21947302 44 17829018229647256311
23419403 2 17332462186731554505
23559900 14 17265245468415807214
241688 4 18410856529575044594
2748010 2 18411131437552034620
430814 3 17331710318483470177
5084963 1 18060700593395657871
528862 383 18048315849165350827
81228 2 18266176123824173169

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
2.71
2.58
1.31
0
2.05
-0.47
-1.87
0.39
0
0.39
0
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.946

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$