70382
  -OEChem-09292108563D

 26 28  0     0  0  0  0  0  0999 V2000
    1.9116    3.1891    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2609    1.4576    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    1.9542    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.5171    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.3142   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.8994   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.0768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    1.6744   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -2.5367    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -1.2347    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.8872   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.5338   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -3.0936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.2684   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.5913    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.7935   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    2.7579   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -3.2326    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -2.3217    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.4392   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.6200   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -4.1729    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.7021   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.1775    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.2980   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70382

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.91
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000112EE00000001

> <PUBCHEM_MMFF94_ENERGY>
78.967

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16824716195961175354
10411042 1 17906171746421336019
10608611 8 18335699404169797333
10967382 1 18410575076083739303
11471102 20 18338230475557340581
11578080 2 17024575703797323934
11680986 33 18336272309372211643
12553582 1 17978515230371652411
13140716 1 18410575071962793785
13380535 76 18336542840803705674
138480 1 18266458702955690310
13897977 150 18409447003255793317
14648413 74 18408605829520933091
14790565 3 16611680286002707344
15042514 8 17399796493860106482
15309172 13 18194692681373181185
15442244 35 18196373611255702913
15536298 74 18343582923688551638
16945 1 18266741281622854051
17990270 104 18337669707194396843
193761 8 18266459810830607233
19591789 44 18122630719042354546
20510252 161 17693946597339199641
20559304 39 18338518538613170874
20645476 183 17537169407762203532
20645477 70 18335975403305759807
21029758 11 18050560742682141205
21267235 1 18195536895897842863
21501502 16 18412545388521089201
21524375 3 18128256894276928036
221490 88 18336554841195973515
2255824 54 18410859853937773478
2334 1 18410574032433021153
23366157 5 18113339691511527670
23419403 2 17679836272862828686
23463225 33 18266459810862216807
23559900 14 18339634542931038507
2748010 2 18336833090504058047
3071541 12 18411422803859624108
3071541 158 18189899712249879973
3091708 16 9257429946580815346
335352 9 18050286960239790845
34934 24 17977093570447997651
352729 6 17977667837550189832
43471831 8 18265048213988855923
458136 41 18264791997746597961
5104073 3 18409732833777664473
54173680 148 17400923497341409378
6138700 20 18411426077679738886
6992083 37 17695359074833694321
7364860 26 18411981334270481894
7832392 63 18052256194118103185
81228 2 17333091923289168362
84936 182 18202281445961346257
8809292 202 18188500055881954715
9709674 26 18409168805571718803

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
5.4
3.33
0.6
3.48
0.65
0
-0.3
0
-2.78
0
0.04
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.529

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$