6431144
  -OEChem-09042106303D

 23 23  0     0  0  0  0  0  0999 V2000
    1.3343    0.4435   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.5471    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    2.1936    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.7426    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.2351    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    3.0832   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.8683   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -1.8461    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.2367   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.0791    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -0.8087   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.4345   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.4348    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.9166    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    4.1365   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    2.9162   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -2.9028    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.8209    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -1.8258   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.3436   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    1.1259    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -0.4571   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.8807   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431144

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.18
11 -0.3
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
3 0.14
4 0.17
5 0.34
7 0.17
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
6 1 2 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006221A800000001

> <PUBCHEM_MMFF94_ENERGY>
26.407

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977948208794587389
12032990 46 18411143506421270231
13380535 76 17761202619819207097
16945 1 18266740362331080139
193761 8 17834114525781292546
20645477 70 18266731575651497303
20871998 184 18057035805365664942
21040471 1 17545883088825347745
23402539 116 18270668775865184670
23552423 10 17828774932313358830
241688 4 18267305335129780201
2748010 2 18339349773783269348
3071541 12 18267308818454076685
3071541 158 18261108590775271445
528862 383 18191860343461828777
7364860 26 18197218263539546061
81228 2 18050573932453036241

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.77
2.81
0.6
1.19
2.65
0
-2.2
0.01
-0.93
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.258

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$