11831
  -OEChem-04162411493D

 25 27  0     0  0  0  0  0  0999 V2000
    4.6192    0.8795    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.2934    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -0.1205    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8872   -1.7995   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.7838   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.5297   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.9069   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.4539   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.0210   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.6234   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.2853    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    1.4528   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.0817    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    1.3907    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084   -0.2783    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    1.0771    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.4125    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -2.4131   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.0445   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    2.6393   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -2.3304    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.5030   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.2586    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.5435    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.8430    0.0010 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 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
11831

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 -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
3 0.91
4 0.29
5 -0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00002E3700000001

> <PUBCHEM_MMFF94_ENERGY>
56.6673

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412536609286527119
10608611 8 18411696621173695465
10967382 1 18410855417220738823
11132069 177 18410852157303657457
11401426 45 18412821399808827909
11471102 20 18410852165956824156
12032990 46 18410859862490823658
13221675 6 18408602573745928883
13288520 33 18412547583191491758
13380535 76 18411420605126772311
13675066 3 18342737446433436018
13690532 89 18410292497295119858
13862211 1 18410568470424473282
14115302 16 17968387817889037886
14144814 61 18409728456625733835
14325111 11 18410574006985204609
14943859 89 18408885131143984555
15196674 1 18410575080389223620
15219456 202 18130232557848253935
15442244 35 18410575076236889040
15536298 74 18342455980215633816
16945 1 18338797948069223815
17802600 8 18411133658461771405
17804303 29 18412266155153498589
18186145 218 17821722849268165087
18522853 276 18413671322444986825
200 152 17989200465301974325
20510252 161 18272653415685608729
20645477 70 18130510739007217270
21029758 11 18343298184626776217
21267235 1 18410302414533193171
21501502 16 18266743665313937717
221490 88 18191593153599001259
23402539 116 18272926125003047445
23402655 69 18270109124942369517
23463225 33 18408322176758387332
23559900 14 18343300358465316120
2748010 2 18410574028676202117
335352 9 18338516322404628893
4214541 1 18410855447275148769
474 4 16879357925035118500
5104073 3 18410855464444242072
53812653 166 18412823577378398153
54173680 148 18120376711969316435
69090 78 18272929449017785431
7364860 26 18197216064817471144
77779 3 18410013247185380000
8809292 202 18261115218194671659
9709674 26 18412269457915225838
9981440 41 17181655602781053536

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
8.16
1.75
0.6
3.06
0.01
0
-0.05
0
-0.25
0
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.334

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$