166572
  -OEChem-10091915053D

 39 41  0     1  0  0  0  0  0999 V2000
    3.3479   -2.0464   -1.4275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.5782   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -0.7665    0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.5621   -1.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.5062   -0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    1.3849    0.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4878    0.5045    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -1.9475    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -0.6028   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.8786    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -2.9928    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.9646   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    3.2484   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    1.4198   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    3.7036   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    2.7893   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.5372   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.8968   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -2.8789   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -1.7152    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    2.2459    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.8437    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.4884    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -2.2966    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -1.7464    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -3.7051    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -3.5417    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.0829   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    3.9732    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    4.7699   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    3.1584   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -0.8736   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.9218   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -2.7609   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -3.2983   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -3.6079   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -2.1516    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -0.7522    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -2.3684    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166572

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
35
28
23
18
2
9
33
25
20
12
10
24
8
34
36
15
29
27
32
13
14
19
26
17
21
22
31
16
11
30
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.37
10 -0.14
11 0.23
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 0.06
18 0.57
2 -0.57
28 0.15
29 0.15
3 -0.79
30 0.15
31 0.15
33 0.37
4 -0.7
5 -0.55
6 0.39
7 0.37
8 0.37
9 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 5 donor
3 17 19 20 hydrophobe
3 3 4 9 cation
5 1 3 8 9 11 rings
5 3 4 6 7 9 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00028AAC00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6315

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18194968444112206734
107951 10 16524723282341129529
116883 192 18411980239296570549
12107183 9 18341911684149023147
12363563 72 18408601474345252867
12403259 327 15698005175452618683
12553582 1 18338799030200717319
12990986 174 18266173933792181578
13140716 1 18339922597797945633
13533116 47 17910118237894152379
13631057 29 18340212903997342294
13785724 45 18268451121532236171
138480 1 15024428490761954141
14178342 30 18119232975194883330
14251705 54 18410853273990126447
14790565 3 17617382118019502197
14848160 33 18263634229361877479
14863182 85 18048319139332359012
14866123 147 17979918203451401481
14916288 52 18339923701630823318
15042514 8 18193280689574065809
15422964 175 18339632425517722125
15664445 248 18194981839825358188
16752209 62 17830445094612746765
17818456 19 17845395335474006657
19427546 62 16608567113517965069
19591789 44 17619353100302230601
20291156 8 18409732854561604899
20645477 70 17976528739863085007
20775530 9 18412827958245598546
21279426 13 18334846188032292229
21421861 104 18336833099073166753
21452121 199 18336818762683277032
21478907 32 18410289182292673245
21634736 98 18188783742892890508
21665056 4 17761772862543272717
2255824 54 17833833046678478245
23184049 29 18410569552919456916
23559900 14 17695341479080974790
23728640 28 17833546799776525329
3091708 16 9281326745368800385
3117164 225 18193863598805008379
314173 41 18264215883871310651
5309563 4 18338242668954553011
58807428 26 17188976718086775593
59025328 239 17697278010756088581
59682541 52 17908107183945679439
633830 44 11026059267124467155
7097593 13 18199192974139328203
7364860 26 17980201112552225425
9709674 26 18127115391081128572

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
7.78
4.56
1.13
3.66
1.94
-0.09
-8.85
-0.41
1.41
0.37
-0.65
-0.62
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.428

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$