10154017
  -OEChem-04192418593D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.5090    1.5096    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.4493   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.4815   -0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0530    0.1527    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    0.5616   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.2350    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.9419   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.8148    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.6358    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.0786   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.1002   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.7044    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.5621    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.0273    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -2.1090   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.9752   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.3349    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.7970   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    0.3185   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    2.0792    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10154017

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
6
15
9
12
2
14
7
10
5
11
3
4
16
13
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
15 0.36
16 0.36
2 -0.99
20 0.4
3 0.27
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
009AF02100000008

> <PUBCHEM_MMFF94_ENERGY>
4.2318

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13372059953713458736
16714656 1 18052545657623169084
20096714 4 18264753398849044000
21040471 1 18337096878784533136
24536 1 17534592049548534152
29004967 10 17320418312438497498
5084963 1 18046594894340205184
5943 1 16687393283107215235

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.02
1.52
1.03
1.22
0.33
-0.08
0.32
0.31
-0.66
-0.1
-0.11
-0.26
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.154

> <PUBCHEM_SHAPE_VOLUME>
88

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$