72607
  -OEChem-12171809323D

 42 43  0     1  0  0  0  0  0999 V2000
    3.7772    0.2369    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.0124    0.3994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0665   -0.5559    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.6121    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.7977   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.7267    0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    2.0097    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3789    1.5157    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    2.2550    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.3980    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.0817    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.5366    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -2.3679   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    2.4325   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.4238   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -1.9819    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.1041    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.8685   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.6122   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -2.4839    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    2.6755    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.7000   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.0068    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    2.0292    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    3.3315    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    1.0145    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    0.6185   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -1.1892    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -1.5377    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.6418   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -2.8015   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -3.1726   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    3.4561   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    1.7762   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.4064   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -0.7770   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -1.0288   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.6096   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -2.0965    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.2909    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.6967   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -0.0903    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
1
7
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 0.28
3 -0.28
4 -0.28
42 0.4
5 0.14
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
5 3 4 6 10 11 rings
7 2 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00011B9F00000002

> <PUBCHEM_MMFF94_ENERGY>
41.4531

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409171017036270954
10922523 26 18191868929312586422
10967382 1 18411701027535646267
10989021 7 18197212766276838799
11086676 242 18338250330869539761
11132069 177 18342739632503230874
11321824 6 18196072370618268183
12251169 10 18272938266643562547
12382932 28 18272653441360193978
12553582 1 18410014381088875418
12932764 1 18412546487890571538
13083527 12 17694181824129133418
13140716 1 18339927124861949499
14614273 12 18189895318640819269
14817 1 18197517154883072789
15375462 189 18335146409549758794
15490181 8 17258495539807225817
16752209 62 18191294984173984187
16945 1 18412548686681588569
17357779 13 18267284565116277917
19868273 325 18411136969654696927
20361792 2 18188770677270125103
20510252 161 18129100017858765776
20645476 183 17607258553705310382
20871998 184 18341615871706372967
21501502 16 18197499725789623441
21524375 3 17757827823718429285
22445834 79 17982459488197633307
22721475 48 18411989056685068145
22802520 49 17699580142996135246
2334 1 18123470737430765523
23388829 49 17624126505384904823
23419403 2 16767832227040595307
23463225 33 18411142458517276211
23552423 10 17833555969942963727
23557571 272 18272374157370633492
23559900 14 18053939555807261002
23598291 2 18055647345755602879
2748010 2 18266734856362497669
34934 24 18411131441847053762
352729 6 17762056540758916016
427121 178 15835690222087112881
6992083 37 18200045039684547683
7364860 26 17913213349191355009
81228 2 18335139769588321753

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.51
2.71
1.12
2.55
0.6
-0.36
-2.49
0.54
-1.12
-0.47
0.03
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.971

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$