164807037
  -OEChem-04242409063D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.5091    1.9068    0.7558 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   -0.9839   -0.9094 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -0.6494    1.2302 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -2.5121    0.3800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    3.0765    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.8816    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    1.6909    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    1.0693    0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.7592   -1.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -2.6117   -0.4519 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6335    0.5416    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.5416   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    1.1143   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.0903   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.5746    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    0.6028   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    0.6493   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.1217    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.5697    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.0936   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -0.6773    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -1.6295    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -0.4521   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.5682   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -1.1638    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -3.5036   -0.6899 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2952    2.6399   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.6446    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.4574   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    1.1610   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.2231    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.1877   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -1.1923    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -2.4960    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -0.3969   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 26  3  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2  10   1  26  -1
M  END
> <PUBCHEM_COMPOUND_CID>
164807037

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.29
10 0.23
11 -0.01
12 0.05
13 0.46
14 0.04
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 1.16
26 -0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.34
5 -0.65
6 -0.65
7 0.58
8 -0.71
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 9 acceptor
3 8 9 13 cation
5 7 8 9 13 14 rings
6 11 15 16 22 23 24 rings
6 12 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
09D2C17D00000001

> <PUBCHEM_MMFF94_ENERGY>
69.945

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15051734187585481178
10369192 42 11891328726316825419
10571361 74 18335695010255756402
10622 236 18042668555814421755
11135609 201 11242515685200528127
11297750 10 18271798078130424681
11315181 36 18413108333747572361
11497681 19 18410293653263984148
11545043 162 17988639649631210648
12124843 1 17603862368868540935
12166972 35 18335420231348188045
12390115 104 9871746901577565445
12596602 18 18130504133579306384
12616971 3 17823438027537039904
12760667 363 18335986445751158499
12838863 1 18340198691687842095
13583140 156 17130982071057175656
13631057 29 18410853257110749547
13782708 43 18343022143311144058
14068700 675 18411982490202597961
14211702 104 18342182116005777358
14359421 15 18115011018444607083
14848178 5 18409167709800631159
14849402 71 13253927166717837026
14931854 50 17749378300619653139
14950920 106 16630241493714294547
15064986 266 17676778643238458261
15183329 4 16443056201610692635
15188451 53 18272931630961216557
15439362 3 8430052961602811864
15510800 12 18272097110300172399
15880784 105 18410296887306136912
16110190 28 11024104365298989299
16120349 67 12540959765155748703
17857418 61 18040719126256358136
17913733 40 14476963359211226228
18222031 100 17894348869997327708
19315092 285 18342741848954893008
19438510 23 9943538426944755103
19784866 240 18260269659477465605
200 152 17313111808896599580
20028762 73 18408322173192167298
20691028 202 9655570807754248823
20982279 24 16414091686288316038
21054139 6 18187364311952072770
21130935 74 18270114601326586114
21223535 225 14924212786394709631
21315759 148 17418099767775299686
21344244 78 15194179317417351211
21637258 2 18409165528004821644
21756936 100 9511456719648547329
2303208 19 17203056175624259372
23081809 10 17749682783814997380
23198884 109 13190341257799174385
23389318 12 18113903797459953222
23522609 53 18122098426540040764
23559900 14 18337102462601376849
23569914 152 13192826089943518466
23622692 118 18407760352350589981
24771293 8 17894357670950034716
270888 7 8862679996970486903
2838139 119 7997678792728957186
3004659 81 17676482865065655369
312425 54 17345770598386381131
32027 91 17983851457677580615
3504750 166 17973155124667154416
392239 28 15339115771300028895
397830 11 18059846290800082496
4015057 19 17168442535463875044
406291 66 18199465648977093575
4098825 35 10881400915735430576
439807 62 18261394511950786751
4403749 210 18201143378765276116
4756326 101 14763530141071541603
5104073 3 17846222176207272273
5718773 13 18341329011310717327
5874358 3 17677590039606860562
5924683 9 18338520742158597993
6376802 137 18202570609256103571
6431902 208 18334581234877377947
6691757 9 18128825145207294273
7495541 125 18272087180815552288
7970288 3 18339359768599915823
96874 4 18335978735520574951

> <PUBCHEM_SHAPE_MULTIPOLES>
485.43
19.04
2.96
1.4
10.13
0.63
-0.2
19.43
1.38
-4.74
0.16
-0.04
-0.37
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.268

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
