69838522
  -OEChem-05052400283D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.7384    0.2365    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.1066    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -0.0484   -0.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.2059   -0.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    1.0540   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -0.7668   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    0.6294   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6841   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.1345   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.3089   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -1.3032    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.4531    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -0.4702    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.9055    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.0692    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -2.7356   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6381   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    1.1138   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.0718   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -2.3749    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.5271   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.8969    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    1.5511    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    0.1988    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  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 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69838522

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
6
2
12
3
7
8
4
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.05
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.43
4 -0.18
5 -0.04
6 0.03
7 0.18
8 -0.18
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 15 anion
6 6 7 11 12 13 14 rings
7 3 4 5 6 7 8 10 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>
0429A6BA00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3715

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409164407007710452
10465860 228 17774453663279466611
10498660 4 14548470050963945363
11132069 177 18341313566391451734
11471102 22 18333734597991134794
12251169 10 18410290319868130514
12382932 28 18341613758329314098
12390115 104 17836932570474526944
12491281 212 17846217803777141674
13296908 3 17748819700755367932
14252887 29 18260554389606785506
14350558 41 15791731871482909290
14445660 50 18271801375920528030
14943859 89 15913326900900440166
15309172 13 18413102857632309654
15653759 3 17458341922915518861
15775835 57 18060136561162666753
16945 1 18411127031400970038
17844478 74 17822283566054877148
18186145 218 17988923370806959204
20279233 1 17748825211551816939
20361792 2 12540694859698784739
20645477 70 18263625304108567999
22854114 59 18412545409800746939
231179 274 13470402262619800906
23184049 59 18410854356347973078
23402539 116 16128363883344927285
23557571 272 13912592875595469884
23559900 14 16878499021617003586
2748010 2 17907564844933077662
276578 36 18202568384299499918

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
7.11
1.49
1.06
3.85
0.24
0.19
-1.11
2.82
-0.94
-0.22
0.52
-0.01
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.037

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$