20739183
  -OEChem-04232403163D

 25 26  0     0  0  0  0  0  0999 V2000
    2.4850   -0.8461    0.0815 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.5494   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.1382    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.8324    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.0182    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.0489   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.3571    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.7098   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.3212    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.6263   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    2.3883   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    1.6931    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.6399    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.7068   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.9686   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.4952   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.1669    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    3.1971   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.9867    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -2.6844    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.7469   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.9822    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117   -0.2403   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -1.9504   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -2.3356   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20739183

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
25 0.5
3 -0.65
4 -0.65
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 11 12 14 rings
6 5 6 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
013C746F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.7021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335700563615645619
10967382 1 18265894842226563697
11471102 20 18265327481705609421
11578080 2 17242143818160270876
11680986 33 18120657091697120571
12032990 46 18410579487421555055
12524768 44 18341895229116546095
12553582 1 18410007719615704827
13140716 1 17762334021695688009
13380535 76 17977097195405449449
14115302 16 17603594049001630378
14252887 29 18272660051367921674
14648413 74 18047753986060227673
15001771 113 18412551998064749513
15375462 189 18187650171631145155
15442244 35 18412266159923200209
15536298 74 18271243948989341241
15848700 24 18343577439189492223
161256 15 18409163350414470773
16945 1 17978510836614671433
17990270 104 18341615957368381047
193761 8 17833831955529795251
19868273 325 18337677416560284429
20201158 50 18410011065289428027
20510252 161 18200030625267978177
20559304 39 18340207513201631233
20645477 70 18268144435012848911
20871998 184 18201151040580477620
20871998 22 18342463612198322142
21029758 11 18413100671926530961
21267235 1 18410019852855884170
21296965 67 18411417297948895001
21501502 16 18339647836166387125
21501925 9 18411973693666178225
221490 88 18046911756017094203
22721475 48 18410578396125166120
22802520 49 17770225951061127262
2334 1 18410291419559340201
23402539 116 18341319020688954318
23419403 2 15041235011376718343
23463225 33 18410292523323412457
23552423 10 18190742127335731693
23557571 272 18271531892835418814
23559900 14 17910109106725044350
2748010 2 18410565167826653413
3071541 158 18260543459062937725
3071541 250 18339091461681055245
34934 24 18339633529350411526
7364860 26 18198623435136784968
81228 2 18266189326696241400
8809292 202 18115590486002516971

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
5.38
2.57
0.76
2.25
1.3
0.07
-2.65
0.06
-0.76
-0.01
-0.33
-0.26
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.665

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$