62237
 OpenBabel05082101303D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.6702   -1.8756    0.1637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -0.8429   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.1147    0.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2181    0.7658   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    0.0771    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.5357   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.4545    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.0985    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.8205   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.6068   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.3183   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.5806    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.4196   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    2.1308   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.8276    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.4047    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.8981    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62237

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
11
14
12
5
1
10
4
15
18
3
16
7
19
8
9
6
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
17 0.18
2 -0.57
3 0.29
5 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F31D0000000B

>  <PUBCHEM_MMFF94_ENERGY>
9.5186

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343862203900408200
16714656 1 18267024049163246214
18185500 45 18339920407369593835
20096714 4 18337395920135188953
21040471 1 18409171038737863192
23552423 10 18336548200944184862
23552449 1 17690564508367569848
24536 1 18264191544196477883
29004967 10 17682692713434365618
5084963 1 18201725101777966672

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.98
1.72
0.69
0.55
0.66
-0.01
-1.05
0.11
0.08
-0.03
0
0.01
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.155

>  <PUBCHEM_SHAPE_VOLUME>
95.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
