57390448
  -OEChem-04192404063D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.4571   -1.9830    0.7692 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.2069   -0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    3.5857    1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.8382   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    1.1204   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    1.6014    0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2420   -0.3282   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.7298    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -1.2814   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    3.1122    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.4121   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -2.0847    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -2.6362   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -3.0379    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.8708    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.8560   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    0.0615    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -1.6653   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   -1.2066    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    1.3119   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    1.6976    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.1988    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    0.0029    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.9809   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -2.3975    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -3.3780   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -4.0928    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.8597    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.2154   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.4192    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.6503   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    4.5630    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57390448

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
18
19
20
21
24
23
17
12
25
2
6
22
3
15
10
14
13
8
16
7
11
26
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.66
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 0.14
6 0.34
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion
6 11 15 16 17 18 19 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
036BB57000000001

> <PUBCHEM_MMFF94_ENERGY>
50.979

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17763172945115546376
11067466 332 18188215428288024374
11582403 64 15301874315676466277
12382932 28 18271236110858557814
12506688 2 18335139773798717418
12553582 1 18411699876574153326
12788726 201 17974585601646750832
13140716 1 18267585702026111619
13533116 47 18264218070706282859
14178342 30 18199459042530310705
14787075 74 18113897187283907266
14790565 3 18193846070421675420
15375462 189 18335990817399962086
15422964 175 18339078181473630758
15885798 251 18264496074752968289
16752209 62 17686053894816278373
17138139 8 16256137343635634343
18186145 218 10737296718348697775
19591789 44 18194113256273703140
20291156 8 18336270033108220362
20559304 39 18341621463679906847
20645477 70 18193549193849737015
21421861 104 18196945568104034971
21665056 4 17184466517199457790
21731516 1 18262243196628210986
22445834 79 18341338906608801423
2255824 54 18121226638430567381
23184049 29 18193274092314096142
23728640 28 17326884084939071778
3091708 16 9140577170616577793
3117164 225 18194711253508199587
31174 14 18335420231158530799
58807428 26 17764294433658492176
7097593 13 18341623632949608337
7364860 26 18198349648204190645
7808743 9 10229741294780764762
81228 2 17979627931917951460
8509985 295 18268447745693067337
90316 7 18195251014157475419

> <PUBCHEM_SHAPE_MULTIPOLES>
366.13
5.94
4.24
1.18
2.18
3.97
-0.06
-5.99
-1.86
-0.52
-0.3
-0.29
-0.25
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.785

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$