22386
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    0.5006    1.3279   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -1.0055   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    0.0006    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7342    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -0.2558   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.6670   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -2.0247    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.9535   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.0671    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.8726    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -1.4683   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -0.1332   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    0.4669    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -1.2641    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.6943   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.9540   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    1.4177    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.9356    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 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
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22386

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000057720000000C

>  <PUBCHEM_MMFF94_ENERGY>
6.9126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8935003667909859474
16714656 1 18410295774502859852
20096714 4 18410291453765792499
21040471 1 18338511945938474875
24536 1 18192134117519817147
29004967 10 18411987965974475586
5460574 1 9151176449870772890

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.81
1.18
0.65
0.32
0.13
0.01
0.1
-0.12
-0.18
-0.04
0
-0.03
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
203.547

>  <PUBCHEM_SHAPE_VOLUME>
79

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
