5364291
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.2167   -0.5705    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    1.1133   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    0.2471   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -0.6209   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.5178   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.4149   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    1.9641   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -1.1569    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.1847   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -2.2321    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    2.8245    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.1793    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.8273    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.2297   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.0403   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -2.5032   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -0.8280   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -2.1278   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    2.5992   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    1.3954    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.8611    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.5931   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.0403   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -2.8993    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.8330    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -1.5767    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    3.6728    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.2776    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    3.2137    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.9373    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    1.7230    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.7070    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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>
5364291

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
22
32
9
40
7
35
17
31
28
24
36
19
23
34
27
39
8
38
26
6
11
41
30
2
5
15
18
25
37
20
14
3
21
33
29
13
4
12
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
16 0.15
2 -0.56
21 0.15
3 0.56
4 0.14
5 -0.29
6 0.28
7 0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DA4300000016

>  <PUBCHEM_MMFF94_ENERGY>
19.8927

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18265908955768718878
13764800 53 18341047436990232272
14648413 74 18127410051723599454
17844478 74 18341895246544348162
18380122 1 18271531978328966110
19973954 147 18340484474426046676
20653085 51 17271163112018261637
20711985 327 18124889099089049503
20828058 43 18342455941766442214
21061003 4 18193562400599891371
21501502 16 18336825282427723582
21524375 3 17764863598482240693
23419403 2 17829019341948671773
23557571 272 18411428322903233702
23598294 1 18408041801325252210
2748010 2 18343577435010543364
305870 269 17255965567815083853
57672749 33 17836370719599378795
58734985 188 17978516652089957227
6049 1 18201450138203863462
6333449 129 18337107861131713311
81228 2 18188789266057484683

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.92
2.83
0.99
2.55
1.33
-0.03
-1.05
1.11
-2.32
0.57
-0.06
0.04
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.315

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
