44392243
  -OEChem-04192415473D

 37 40  0     1  0  0  0  0  0999 V2000
    6.0796   -0.3629    0.3956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    1.9985   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -2.4496    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -0.2392   -0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.5259   -1.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2144   -0.9551   -0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0571    1.3767   -0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2007   -1.1281    0.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6368    1.2078    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.2812    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    0.7724   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.5244    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.8858   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.3420   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.2563   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.9057    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -1.4355   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    0.8884    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.4529   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.2909    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.1570    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.6362   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.5626   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    2.4320   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -2.1791    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    1.8038    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    1.5790    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.6294    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.3882    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    1.3449   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355   -1.0977    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.8232    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -2.3499   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -2.3788   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    2.0319    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    2.4713    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    2.9807    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44392243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
11 -0.29
12 -0.29
13 0.57
14 0.57
15 0.12
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 0.11
21 0.14
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.24
5 0.06
6 0.06
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 13 14 rings
6 15 16 17 18 19 20 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A55F3300000001

> <PUBCHEM_MMFF94_ENERGY>
72.7159

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334565885597828440
10366900 7 17894351064435011272
11132069 177 18114185228827568511
11315181 36 18333169466421277784
11370993 70 18342175570132447387
12011746 2 18333445430986479509
12107183 9 17553776057652111570
12236239 1 16774076259043224134
12251169 10 18341895203489128214
12507557 5 18273210902567048024
12633257 1 18411128144050772226
12670546 177 11743827084665111690
12670546 56 17131833131943427322
12788726 201 14346060993538952133
128620 24 9871746892923872706
13140716 1 18337388365810058674
13214271 11 18334856108689418447
13224815 77 18113341916209557246
13675066 3 18261114088275069415
14341114 176 18412268363019928944
14386348 63 18040718056471845746
14787075 74 18059289985013192611
14790565 3 17759246589288606484
15163728 17 15409793362413064609
15196674 1 18410854390728810444
15238133 3 17203619172627200696
15309172 13 18410577270928357983
15375358 24 18113613486944255909
15788980 27 15068620483254986790
16945 1 18188793677473986527
1813 80 17095242527532602596
18186145 218 18130797715504418982
19862831 5 11600009846907389860
200 152 18059849563448870295
20775530 9 13988365852367738697
21033648 29 18337092510866544896
21267235 1 18411143541134098798
21682296 61 18056203471270235318
22854114 59 18342176665385725514
23402539 116 18412254056172746791
23557571 272 17385999525575747500
23559900 14 18343297080746139816
350125 39 18410011031673618244
351380 180 18343300349078861595
3545911 37 18272932726067152686
4214541 1 18413669119263770986
474 4 18201999923939987074
5104073 3 18410571825236680178
542803 24 12463568487250260922
69090 78 18342172280303660047
9709674 26 18343025501411444270

> <PUBCHEM_SHAPE_MULTIPOLES>
421.39
10.53
1.95
1.11
9.14
0.06
0.24
0.75
2.16
0.55
0.01
-0.75
0.23
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.156

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$