25067463
  -OEChem-05042412143D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.2864   -1.4321    0.6225 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    2.1566   -0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.3316   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -2.1166    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1594    0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.2716   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.5670    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.0379    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    0.9923   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.3598    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.8006   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    1.9038    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -1.8607    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.0502    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.0213   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    2.3138    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -1.3445   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.3869    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.9151   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398   -1.1828   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -1.4016   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    1.8239   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.6520    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -2.8864    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    3.3517    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    0.3658   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    1.7329    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -1.9730    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -0.5757   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -1.9704   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955   -1.6147    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25067463

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.09
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
4 -0.57
5 -0.19
6 0.09
7 0.12
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
5 1 5 6 8 9 rings
6 6 8 11 13 15 17 rings
6 7 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017E7FC700000006

> <PUBCHEM_MMFF94_ENERGY>
67.1087

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16660368099213871710
11405975 8 18341895208079572849
11458722 379 18260546719206781427
11595378 159 13758086155506803131
12236239 1 16917350350429841395
12403259 226 18410003338775443129
12403259 415 18187637012395019709
12516196 113 18201999924330195424
12596602 18 14979663416672713815
12954195 1 18338516322774354901
13288520 33 18411984650365068655
13402501 40 18411420605079455494
13533116 47 18059293274599530009
13544592 145 18336263526369494803
13685833 64 18413393150155779971
13740256 8 18413110563177938030
13955234 65 18057600065637942592
14341114 176 18341054102964085505
14350574 20 18409450292878943229
14790565 3 17187006389018286337
14866123 147 17766564542774984737
15099037 51 18411700984691591671
15188451 53 15122928704367807397
15196674 1 18409727404622568273
15242439 84 18335136501260374231
15352361 1 18411699880768607714
15536298 74 18339074999234985505
15788980 27 17132113545962995421
17349148 13 17132121259661072519
17492 89 18051692441201742855
17804303 29 18409730668570892381
17834072 8 18335416864067480239
17844677 252 18412831304415323953
1813 80 16056893428975486016
18186145 218 17968363628844112645
18222031 100 17989204824667587750
19141452 34 18271525411856759447
193927 3 17846228734785219868
19784866 240 18202572765081719800
200 152 17918273160326837121
20028762 73 17846212306135439199
20369508 70 18343299288744334792
20374829 77 18335135388584321770
20645477 70 18272371996796355422
20871999 31 18261114028478031444
21065198 57 18339640148412154825
21065201 7 18040986380522557393
21150785 3 15864075403211512027
21267235 1 18335989744333611787
21279426 13 18336541599953737671
21682296 61 17917721149565909646
221357 26 18410008831885088237
221490 88 18337112379268529704
2215653 11 18411693284120919023
2297311 6 18334862714401717685
23175994 123 17775566442325120417
23402539 116 18334290959638810591
23522609 53 18123785073060820513
23559900 14 18337386140484294944
239999 70 18343022212104227046
2871803 45 18261106387372347019
3004659 81 18259704485063268086
335352 9 18409728440184596549
3421961 26 18343016714261375232
4214541 1 18411136922753025873
465052 167 18131919256357144670
5104073 3 18412260657795892201
5281201 14 18334573585609020061
542803 24 15068617188930557821
59755656 215 18261107457352531711
633830 44 17822282548348003315
77779 3 18338514244178663881
8863177 126 18191313869145951819
9709674 26 18191305086021701059

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
12.72
2.21
0.78
3.28
0.43
-0.01
-6.13
-2.88
0.77
0.22
0.13
0.01
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.112

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$