53347960
  -OEChem-04252403173D

 41 44  0     0  0  0  0  0  0999 V2000
   -2.4740    2.7988   -0.5229 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -1.2136    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -2.4035   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    0.1398   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -1.6812    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.1949    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.4514   -0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.6192   -0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    2.0768    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    1.3114    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.0459    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.0108   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246    1.7664    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -0.8656   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.8921   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.4143   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.3602   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.3319   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    2.6468   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    1.1142   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8125   -2.3580   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.7131    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.9352    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -2.0743    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698   -1.6736    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8593   -0.3181    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    2.9533    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    2.3891    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.8275    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.3878   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    2.7793    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.8799   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.1013   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384    3.5119   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    1.3176   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -2.0976    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792   -2.6276   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915   -3.1971    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -3.0711    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7456   -2.2948    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332    0.4263   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347960

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
15
29
8
21
38
43
37
7
33
32
24
30
13
20
26
3
34
27
40
12
14
36
41
18
19
28
22
11
42
25
9
2
31
17
6
23
39
10
4
5
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.14
11 0.3
12 0.12
13 -0.15
14 -0.15
15 0.05
16 -0.15
17 0.78
18 0.17
19 -0.11
2 -0.43
20 0.44
21 0.28
22 0.71
23 0.05
24 -0.15
25 -0.15
26 -0.01
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
39 0.15
4 -0.28
40 0.15
41 0.15
5 -0.57
6 -0.48
7 -0.57
8 -0.49
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 1 7 18 19 20 rings
5 4 23 24 25 26 rings
5 6 9 10 11 12 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032E067800000001

> <PUBCHEM_MMFF94_ENERGY>
58.5184

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11672060848265600623
10411042 1 18408886230587742205
11524674 6 17060337435745239655
117089 54 17912089352773553454
11963148 33 18335976485132168434
12166972 35 17530966899276578293
12516196 113 18340769338432946081
12623949 98 18130235869600264630
12760667 363 18410292515303190133
13248334 5 18048318039805621645
13402501 40 18410012161023137643
13533116 47 18272651281223954128
13668630 136 17894910759082952787
13673619 4 18342177756508301136
13685833 64 18410575088958046218
13885169 127 18410009906439743721
14216079 64 18410292515066053615
14294032 229 16589699060183532053
14420673 8 18334016129752350019
14556957 393 15357988802212222167
15183329 4 14418129617559245647
15419008 91 18115284774953246829
18222031 100 17240202132043919356
18335252 98 18410855478321127752
18643901 69 18113621153677176903
20028762 73 18342739607029631758
20281389 69 11527956646710721963
21033650 10 16733262327560214933
21049683 271 18411984664168699780
21130935 74 18270401710878116643
21150785 3 16081090381230496998
21267235 1 18412827967415203852
21304304 249 18409451396733550543
21623969 137 18131354115875248887
21792934 111 18342731915011859761
22149856 69 18342746208146205968
22224240 67 17203325650019135647
23522609 53 18121252884907914437
23559900 14 18337663114799730244
3004659 81 17749107820378879285
3103668 31 17895464836188758413
3178227 256 17989485221807999646
3383291 50 18041283287823854147
4340502 62 15195293031494432317
439807 62 18335422344044933478
465052 167 18343022198823699532
5104073 3 18200868487957846944
5718773 13 18336544928527420970
59755656 215 18040434382440803155
6138700 20 18334295375503844979
636775 8 18341339886542347150

> <PUBCHEM_SHAPE_MULTIPOLES>
500.5
22.72
2.85
0.73
13.75
0.44
-0.01
-18.76
-2.63
-1.31
0.17
-0.23
0.11
1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.484

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$