31677
  -OEChem-05082410013D

 47 47  0     0  0  0  0  0  0999 V2000
    1.5221    3.9042   -1.7518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    0.1954    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    2.7099   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.6015    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -0.3245    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.1913   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.3489    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -1.1893   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.5677    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.1006    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -2.0822   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -1.2396    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.1587    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.2887    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -2.1062   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8998   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -0.6477    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.1568   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.0462    3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.2773   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998   -0.4761   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.4582   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.1837   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.5332    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    0.8111    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.7584    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.9286    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.7650   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -1.2716    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.7230   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    0.8893   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.2974    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -1.3388    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -2.8007   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772   -1.7054    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0910    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -3.1908   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.9996   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.0777   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2799    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.6496    4.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -0.9738    3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.2905   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    1.5913   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    0.5769   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989   -0.8341    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -1.0447   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31677

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
23
13
5
22
11
18
4
12
17
20
21
6
2
15
7
19
10
9
8
16
14
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.58
11 -0.15
12 -0.15
14 0.28
15 -0.15
16 0.57
2 -0.56
20 0.35
28 0.15
29 0.15
3 -0.57
34 0.15
4 -0.48
5 0.12
6 -0.14
7 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
6 5 6 7 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00007BBD00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6364

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
12617007 42 18335990804446462457
13140716 1 17345168156398739706
14817 1 14148579763617311984
14863182 85 17060072418946024631
16945 1 17917418784274173230
17492 54 18049760491923309180
1813 80 18336835190605961149
18222031 100 18341341002357968511
20369508 70 17676200291009938033
20600515 1 18261106344523271656
20645477 70 18260835951131474121
21033648 29 18058710426273623113
23419403 2 17915161434882758640
23557571 272 18340484457489017697
23558518 356 13249102582239906795
23559900 14 18335427897817605003
2748010 2 17412452538674390374
31174 14 17632005356575161890
3286 77 17560521690126532818
3411729 13 17969506093981555917
59554788 62 18127382662732944678
81228 2 17975711497164174297
9841814 1 17967811660974751497
9971528 1 18413388731193445849

> <PUBCHEM_SHAPE_MULTIPOLES>
417.32
8.94
3.07
2.23
22.69
3.52
-1.26
-3.95
-1.94
-2.99
2.54
-2.04
-0.13
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.492

> <PUBCHEM_SHAPE_VOLUME>
250.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$