55333577
  -OEChem-05062402563D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.7241   -1.2330   -0.7632 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.9680    1.4975 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.4495    1.8003 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.5321    0.0189 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.3109   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    0.5799   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    3.3913    1.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.3300    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -1.2584   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.8111    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -1.9223   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.3152    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -0.9221   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    1.0190    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.2919   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    2.3289    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.2034   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.3989   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.2233    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    1.6072   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    0.3627    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864   -1.5177    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    2.1933   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    1.5712   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792    0.0907    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -0.9176    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872   -0.6754   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6005   -2.0326   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.3131    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    1.5524   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -2.3810   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   -2.7223    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    1.4858    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    2.1019   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.1029    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    3.1337   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    2.0277   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55333577

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
6
11
10
9
3
8
12
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.18
11 0.18
12 -0.18
13 -0.14
14 0.02
15 0.1
16 0.54
17 0.54
18 0.09
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 1.16
23 -0.15
24 -0.15
3 -0.34
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.57
6 -0.49
7 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 12 13 14 15 rings
6 18 19 20 21 23 24 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034C52C900000001

> <PUBCHEM_MMFF94_ENERGY>
50.3422

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335421313553391581
10670039 82 18200892715952915492
10906281 52 18129962130397606527
10912923 1 18412265047426339739
11595378 159 18343017774601338853
12107183 9 17832987143968100729
12236239 1 18410012156268916317
12553582 1 17988636445753984085
12596602 18 18187083957951088619
12788726 201 18271813406387915633
13009979 54 18127407857179772002
13167823 11 18334574629412517379
13533116 47 18259702293912516194
13631057 29 17974292328522199319
14178342 30 18053661382547064447
14341114 176 18409733936951411790
14341114 328 18413673517373799983
14739800 52 18201143465055285648
14787075 74 18336827588930617723
14849402 71 18266454486037193784
15250474 111 18339349855667859599
15927050 60 16977864421407867797
17349148 13 18409167697248227295
17492 89 18339644421351187623
17844677 252 17967248663934562165
17857418 61 18410005555342155527
18681886 176 18059860627221652620
19377110 9 18413116060599102841
200 152 18334856143186202717
20511986 3 18337659910627105077
20645477 70 18040429984462590598
20715895 44 18050564037513641685
21033648 29 15195286396033431027
21065198 48 18409168783727246864
21792964 463 17750541540540184077
22224240 67 17968372468414601416
23366157 5 17979911941600833849
23402539 116 18343018917537328693
23557571 272 17274554130532873897
23559900 14 17773326629511905503
23598288 3 18201146651504073293
300161 21 18408881858668977519
3004659 81 18409450275757265415
312423 11 18335714788273114220
34797466 226 16701468994859041957
3633792 109 18040983034822369575
4340502 62 17676206921996578027
474 4 17968383467403886068
5104073 3 18410579474652464585
5758199 1 18261956379540684132
67856867 119 18408881867037768548
7097593 13 18049156666502523298
7164475 11 18340207388579046957
8272917 22 18187366541124274526

> <PUBCHEM_SHAPE_MULTIPOLES>
460.11
13.18
2.64
1.21
5.24
0.92
-0.19
-1.17
-0.12
-0.5
-0.67
-0.72
-0.07
-2.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.595

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$