20836089
  -OEChem-04262401143D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.6192   -0.5761   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    1.4182   -0.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -0.8661   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    2.5357    0.8593 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4718    2.1688   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.1353    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -1.2977    0.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.2299   -0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -0.0438    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    0.1380   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.1392    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.1670    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.1637    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.2579    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -1.0729   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.2241    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    0.4134   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -2.2792    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -0.7338   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -2.0900   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    1.8450   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    2.0470    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -2.1226   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    2.2131    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.9603   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.1106    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.5917    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -3.2798    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -2.9325   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    1.1264    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -0.4813   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20836089

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
23
16
24
18
22
19
15
6
2
17
12
11
13
14
25
26
1
4
7
8
10
9
20
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.1
11 0.42
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.24
18 -0.14
19 0.54
2 -0.38
20 -0.14
21 1.05
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.38
30 0.4
31 0.4
4 -0.9
5 -0.9
6 -0.46
7 -0.49
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
3 4 5 21 anion
6 11 16 17 18 19 20 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
013DEEF900000003

> <PUBCHEM_MMFF94_ENERGY>
67.6663

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.028

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188479186720233349
10595046 47 18335982060162469386
10670039 82 18259980453111398197
12107183 9 17904194828503068522
12236239 1 17313377941838425635
12390115 104 18270408179399609673
12403259 415 18202277043545618488
12507557 5 12540698123662875071
12670543 26 18412551981670578038
12916748 109 18260831514124575187
13073987 5 18260546714722020722
13668630 136 16415484882176068718
14251752 14 18408603635272926382
14573314 32 18412546509375723870
15183329 4 18335139765799736994
15196674 1 18410573959650776754
15788980 27 15052016757884243360
17349148 13 14476961190147135598
17844677 252 18339368560212795664
200 152 16845858987943163122
20281389 69 17967248685393794828
20645477 56 18410013230533083683
20645477 70 17704080564506417182
20871999 31 18410854369401764603
21267235 1 18410580625719822411
21279426 13 18341056216520713350
21709351 56 18413387661646310444
22122407 14 15068624864269368391
221357 26 18272928349643197265
22393880 68 18343299280007025298
2297311 6 18340208587497395123
23198884 109 18260548926408417211
23402539 116 18335136497171148380
23402655 69 18412544284598443200
23557571 272 18341899601324636229
23559900 14 18271237347666857617
26918003 58 8142089757916987935
3004659 81 18335704910887901226
32948 21 18409451380201910314
34797466 226 17988371463541581580
3545911 37 18411701001918732323
4073 2 18113904913898742722
4214541 1 18411981360235549025
441001 317 18408886247719404499
5104073 3 18335699416690696754
5281201 14 18342742922495626364
5283173 99 18413108338395727344
531348 171 18201720626185187423
542803 24 16588019143343084730
59755656 520 17095243622559638507
6327066 14 18043240237969105845

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
14.77
2.27
0.83
13.43
0.5
-0.04
2.8
-4.1
-2.87
-0.02
-0.16
0.17
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.726

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$