93366
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.0306   -1.2534   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.0074   -0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -1.0032    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -0.1796   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.1329    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.6153    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.5625   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2651   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.9852   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    2.0805   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.7621    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    2.4056    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.8898    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.2862   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.0193    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.0221   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.4137    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.3879    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.8029   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    0.5610    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.5178   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.1312    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.1363   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -1.8662   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.8967   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    2.9385   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.8459    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -1.4887    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.2408    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    3.3978    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    2.4124    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    1.7145    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93366

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
18
31
8
13
14
24
17
22
25
19
21
27
6
33
11
5
28
7
3
26
10
16
30
29
9
15
23
4
20
2
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.28
18 0.15
19 0.15
2 -0.56
3 0.14
4 0.7
6 -0.29
7 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016CB600000012

>  <PUBCHEM_MMFF94_ENERGY>
17.1303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18188493600123784467
12932764 1 17417228975988521174
13764800 53 18127688240601994376
17844478 74 18343863299269646714
18186145 218 8069748447098505287
20510252 161 18410291367956227962
20711985 327 18272091655617157911
20871998 184 18271241625533139359
21061003 4 18411697729290685865
22802520 49 17629209208506404748
2297311 6 18341624706876224182
23402539 116 18409721876883951750
23557571 272 18343310236599972926
23598294 1 18337381630815847490
25610 137 18334858337729809564
3250762 1 17625275112641722199
57426455 19 17894353301865344978
58734985 188 18269560592745631345
58734987 51 18342741836180136881

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.45
1.94
0.95
7.52
1.66
0.14
-3.01
1.19
-1.14
0.11
-0.6
0.12
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.122

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
