6614755
  -OEChem-06201301523D

 38 41  0     0  0  0  0  0  0999 V2000
   -0.9212    3.0371    0.1639 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    2.8795    1.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    3.9573   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -0.6367    0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -3.7514    0.3685 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1085   -3.4735    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.8249    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    2.3611   -0.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -3.0259    0.4746 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3818    1.6279   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.4975   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.9977   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.6556    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    2.8339   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.1522    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.4667    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.8321    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    0.2049   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.1507    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.8382    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6533    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.1397   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -0.2958   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -2.0088   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -0.9330   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.6460   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -2.1081   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    0.3104    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.9027    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.9200   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.4321    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.6022   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.7691   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    0.5820    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.4403    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -0.5215   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -3.5617   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -2.6059   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6614755

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.24
10 -0.01
11 0.03
12 0.12
13 0.12
14 0.62
15 0.44
16 0.62
17 -0.15
18 -0.15
19 0.58
2 -0.38
20 -0.14
21 0.13
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.42
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 donor
5 1 7 13 16 19 rings
5 8 10 11 12 14 rings
6 11 12 17 18 21 22 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0064EEE300000001

> <PUBCHEM_MMFF94_ENERGY>
113.0688

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.994

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18270666607118093151
11069576 57 18410568517895928614
11552529 35 18129101130408308616
11578080 2 17917980685686447833
12107183 9 18051981316258872729
12553582 1 18335994120135043074
12788726 201 17989218044724585945
13911987 19 17541390467319522389
14117953 113 17764872394633045071
1454969 45 18336262427786463632
15183329 4 18410847773149513311
15250474 111 18413388726508218135
15420108 30 17260468068432409465
15537594 2 18199763607673528799
17134984 74 17979621661719685767
17138139 8 17483953053282975743
17492 89 18408893923058617043
17818456 19 18057614165910054241
17857418 61 18342175574405977648
19141452 34 18125443003545797257
20028762 73 18271526490046583862
20511986 3 18059565949314689029
20645477 70 18115028631228527561
20681651 13 18059866051438300369
21703447 108 18129651036472497937
21756936 100 11819271187390941729
235170 7 17532639334193823311
23559900 14 18264207079003939240
23598288 3 17917710193320673669
23622692 118 18342172250148802332
24771293 8 18341055203325526400
3004659 81 18339916117177462575
3882209 13 17320950098020568570
4017518 198 17265816122832961447
46194498 28 17316755796873855519
463206 1 18268432502352960451
563151 97 18263937690266166252
59682541 52 18264749104667907799
7164475 11 18411695491639598517
7471813 234 18412257350491595348
9709674 26 18261408706178721394

> <PUBCHEM_SHAPE_MULTIPOLES>
524.93
11.13
4.68
1.18
4.2
0.03
-0.09
6.91
-3.18
-1.74
-0.05
1
0.19
-3.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1149.646

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$