60193055
  -OEChem-04252411473D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.0501   -1.4430   -0.0418 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -2.8475    0.3621 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.0423   -2.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.5497    0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -1.6254   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.6093   -0.0872 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9947    1.1859    2.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.3713   -0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4316   -0.8365   -1.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5271   -0.6553    1.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1418    1.0791   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -0.0125   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.3668    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    1.3298   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    2.1398   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.1901    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    2.6410   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.2452    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    3.4512   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    3.7017   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.2026    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -0.3519   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -1.2472    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.3965   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.8441    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -1.1321    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.9069   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.6611    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.0030   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.4971   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.9946   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754   -0.5565    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -0.0089    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.7186    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.5570   -3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    2.8555   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.2774   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    4.7227   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.2512    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -0.0153   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.5963    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.8618   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193055

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
9
7
10
3
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0396791F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.1257

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17098082669178387861
12107183 9 18340495482812160369
12363563 72 18335979801067531594
12422481 6 17774735147415739649
12553582 1 18262818297392266202
12623949 98 17900836147341455515
12788726 201 18189914010539172312
13009979 54 17987819469485230240
13140716 1 18269270180179744352
13533116 47 18118687858273021139
13583140 156 17556015033094195307
13692114 37 17910393888531778345
13911987 19 17825688900276074052
15042514 8 18122345675143162120
15219462 58 17611508432793840529
16752209 62 17822568296569292986
17349148 13 17918005987886569203
17492 89 18267028452069759947
17818456 19 17917445206839340193
17980427 23 17775295941195774393
1813 80 18343302569798564814
20645477 70 18191868035832703843
20832881 197 18187647985835702219
21731516 1 18335712624084350840
229495 10 18051961808707337981
23559900 14 18337952414837167275
23598288 3 17901126135006150060
23728640 28 17761200030281014442
25222932 49 17120875682814657583
3286 77 18187355580019588479
3421961 26 18338516447248791608
394222 165 17626671857333615441
463206 1 18114455712746716346
484985 159 17901096430759253250
57527585 103 15940076713092248498
7808743 9 10302940203769121778
7970288 3 18410008810812295786
81228 2 18122887751888152556

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
8.5
3.33
1.99
0.95
2.77
0.27
-8.77
-1.21
-1.8
-0.03
1.05
-0.12
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.68

> <PUBCHEM_SHAPE_VOLUME>
272

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$