5569
  -OEChem-05052407043D

 39 39  0     0  0  0  0  0  0999 V2000
    4.4250    0.4161   -1.3353 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.3785   -0.1180 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.5759    0.8331 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -3.4950    0.1302 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4022    3.5104   -0.3846 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7127   -2.3786    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.5235   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.0779   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -2.4182    0.0660 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3033    2.4787   -0.2937 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.1922    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    0.0243   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.0311   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    0.3105    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.3420   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.1969   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.2115   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.0629   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.2437   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.1646   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.4790    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.3670   -2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.1127   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -0.6783    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    1.0811    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.7213   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.9829   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.1765    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.5817    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3819   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.3283   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.1896   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.0673   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.3854    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.3773    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.5577    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.6133   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.1031   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -0.6338   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5569

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.91
11 0.37
12 0.37
13 0.1
16 0.13
17 0.13
18 -0.14
19 -0.15
2 -0.34
20 -0.15
23 1.16
3 -0.34
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 21 hydrophobe
1 22 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000015C100000001

> <PUBCHEM_MMFF94_ENERGY>
92.1128

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18129074802412259391
10967382 1 18409446998992487662
11680986 33 18052811739284330908
12236239 1 17918274247333325671
12553582 1 18337687385706983676
12592029 89 18186792561336595763
13140716 1 18265338498344261560
13583140 156 16877949381798822508
13911987 19 18261118499285708390
13965767 371 16765403161110710361
14787075 74 17345175886869938985
14790565 3 18337408066271891740
15309172 13 18338252482848647498
16752209 62 18335134237997355644
16945 1 18409456886112672044
17492 54 18334846234559624655
19010151 120 18272085002512622693
200 152 17774996921156002199
20510252 161 18342172216348603552
21029758 11 18341321271135948341
229495 10 17838632058540677553
2334 1 17905330976607709924
23402539 116 18342448223219614189
23419403 2 17556002929655062667
23493267 7 16950564350484836608
23557571 272 14764083254372882857
23558518 356 17609776396726041808
23559900 14 18339640148871045364
2748010 2 18050850210840818676
298252 57 18042105661737395915
3286 77 17060329730557728200
6992083 37 18268170788404325282

> <PUBCHEM_SHAPE_MULTIPOLES>
413.09
7.13
2.73
2.1
3.44
0
-2.2
1.09
3.24
0.13
0.19
-3.17
-0.59
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.474

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$