20313
  -OEChem-09292110153D

 45 47  0     0  0  0  0  0  0999 V2000
   -4.6587    1.2541   -1.0202 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2980    1.1533    0.3051 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5460    0.3612   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.8787    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.3803    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.5827    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.9314   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -1.0862   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3641    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.9388    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.7086   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.1793   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    2.0634   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -1.6183   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    2.0268    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.2804    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    0.9599    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -3.3117    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    2.6391   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -2.9857   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    2.0874   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -3.8311   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -1.6865    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.6758    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.5876    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -2.1640    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.6272    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.5405    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.7156   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.3109    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.2532   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.9056    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    3.0580    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.7035    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.3969    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -0.4838    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.9369   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    2.5090   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.9811   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.5347    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.9872    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    3.5107   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -3.3916   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.5247   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -4.8962   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
20313

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
13
8
27
3
22
17
5
4
15
16
11
7
26
23
12
18
10
20
24
2
19
28
1
25
9
14
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.75
10 -0.14
11 0.14
12 -0.29
13 -0.15
14 -0.15
15 0.26
16 0.26
17 -0.15
18 -0.15
19 -0.15
2 -0.02
20 -0.15
21 -0.15
22 -0.15
3 -0.06
31 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
6 0.26
7 0.03
8 0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 anion
6 7 9 13 17 19 21 rings
6 8 10 14 18 20 22 rings
7 3 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00004F5900000006

> <PUBCHEM_MMFF94_ENERGY>
82.6844

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410852136298650613
1100329 8 18266175226619944928
11115154 58 17119711308548729943
11421498 54 17774172201673182809
11488393 25 18053409624507662318
12293681 4 17760934334772419871
12633257 1 17749383720319196425
12788726 201 17980473782619139175
13149001 5 17416683750821786384
13540713 5 17899124186715241728
13583140 156 17241870022125824239
14251757 17 14476960112168516197
14790565 3 18411141363296107429
14955137 171 18191860133620562730
15534591 1 18265895941912284262
15906896 17 18195250146490094942
16752209 62 18127960017484619367
17138139 8 17698124630520367655
20157964 124 18265046935017497405
20197701 30 18411419526773255500
204376 136 18411138047802342405
20626108 58 12324538557559216769
20739085 24 18191307078923436496
21421861 104 18051707542248487025
21524375 3 18409171038495692388
21756936 100 18340485689891508268
22620623 9 17700423756182801278
23419403 2 17545942209277199570
23558518 356 17686340176157130140
23559900 14 17980202989848001069
25147074 1 17970618817872648464
283562 15 17470161922460148336
3060560 45 18337955571933457318
394222 165 18334577927704886320
474 4 18410293575680317737
474229 33 18338520858475648995
59755656 520 18411139177584684332
633830 44 18272656718626287733
6438718 38 17984705772988792246
6438754 60 10879997947324454685
7364860 26 18125444116074013543
81228 2 17688294003639260988
81539 233 18409168770916139725
8272917 22 18263365793863575593
9841814 1 17755875116931930427
9999458 23 18336553698802998022

> <PUBCHEM_SHAPE_MULTIPOLES>
441.9
8.41
4.01
1.42
7.2
3.51
0.06
-9.65
1.85
0.1
-0.89
-0.11
0.57
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.732

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$