1893481
  -OEChem-05072419203D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.8725   -2.1690   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.0235    2.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.8513   -2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.9702   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.3844    0.3502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6340    0.8075   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.0812    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.5091    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.6899   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.1752   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.5896   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -1.5884   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.3952   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.4779    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.0524   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.1120    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.6492    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    1.0286    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.6374   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.9730    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    0.4531   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.7884    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    0.8305    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -3.3378   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -0.4084    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -3.8593   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -0.2824    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    2.4569   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -1.0800    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    1.6549   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -0.4236    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9335   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    0.1822   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.5667    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -0.1439   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    2.2403    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    1.7141    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    0.7482   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -3.0817   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -4.1036   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.3156    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890   -0.5201    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3369    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -4.7545   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -4.1022    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -3.0969   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1893481

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
4
7
9
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 anion
6 13 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
001CE46900000001

> <PUBCHEM_MMFF94_ENERGY>
67.2642

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703774913226972601
1100329 8 18340204214714480425
11578080 2 17843395435244649904
12236239 1 18333449828701109776
12293681 4 17346883368261416353
12788726 201 17978517755997195182
13140716 1 18269550718394408005
13583140 156 16950830441305249383
14955137 171 18334300842480111508
15183329 4 13398634926798456753
15295992 7 17202748419346837226
200 152 17822008692596465489
20028762 73 18040155119145449066
20261772 1 18260261949847554248
21033648 29 18196062518122040832
21033650 10 17130733624817009664
21267235 1 17749108838739802744
22224240 67 18273210894399015593
22956985 138 17902515891565161891
23558518 356 17611759194185130092
244849 19 16773253879995834150
25147074 1 18115591607463598684
25222932 49 17676780872210571059
266924 1 17900545876244589428
392239 28 18060423542968037409
427121 178 17917429791689725511
4340502 62 18060144210473053645
439807 62 17241904275561233763
465052 167 17894638040932810672
5104073 3 18268127929643051672
5486654 2 18272089392285742641
59755656 520 18272367559736663462
6287921 2 18127414441159200663

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
11.5
2.88
1.7
2.81
3.64
0.37
-3.51
4.69
2.61
-1.15
-0.41
0.03
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.074

> <PUBCHEM_SHAPE_VOLUME>
278.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$