12304605
  -OEChem-12282219523D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.2732   -1.3640    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.2414    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1961    0.9935    0.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2750    0.2985    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.7191   -0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1734   -1.3096   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -0.8215   -0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0574   -0.1234   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    1.3973    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.3462   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.8946    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    2.0006   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.8068    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.2401    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    1.1134   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.2789   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -1.3977   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.1509   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -0.5462   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.1073    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    2.4857    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    1.1527   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.8716    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3906   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.8988   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.4715    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.8705    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -1.9430    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.1495    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304605

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.28
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00BBC0DD00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0055

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15461831529378263842
12897270 3 18264488558407109188
12932764 1 17916866945042223132
13024252 1 15430042028072840173
137420 1 13225966693022446405
14325111 11 18410575080510731412
15310529 11 18335984276175332878
15775835 57 18261683614150839052
16945 1 18191024508360624844
20645464 45 16916776418530056266
20653085 51 18335155184378947348
207724 885 18117554037749528696
21040471 1 18200585891746329229
21501502 16 18409168835082082205
21922407 69 16951103145737221217
23235685 24 18270110193935512725
23552423 10 18334290972544967110
23559900 14 17774997944075714530
241688 4 16255053671836312143
2748010 2 18342172293130292804
29004967 10 18263646336689672346
3248919 1 18335126614150739334
369184 2 17894911832270797700
5084963 1 16950561103631790886
528886 8 18339638949604556732
68250623 7 18260274074244721459
9939556 21 18335419045652371156

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.97
1.53
0.97
0.95
0
-0.18
-0.36
-0.07
-0.36
0.1
0.08
0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.534

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$