20110121
  -OEChem-04192406323D

 25 26  0     0  0  0  0  0  0999 V2000
    2.5990    2.6966    0.4008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.0509    0.0061 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.1227    0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.1015    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.0766   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -0.0441   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.2239   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.2670   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.0089   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -0.7793    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.7233   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -2.5008   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    1.1254    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.7473    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.7554   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    0.0201    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.0521    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -2.2048   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -1.3794    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.3005   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.4476   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -2.7096    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -3.3568   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -1.3184    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.3520   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20110121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 0.14
13 0.49
14 -0.15
15 -0.15
16 0.19
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
24 0.15
25 0.15
3 -0.62
4 -0.56
5 0.31
7 -0.14
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 5 7 8 9 13 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0132DB2900000001

> <PUBCHEM_MMFF94_ENERGY>
43.649

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260268563933549521
10608611 8 18334008393825101413
11471102 20 18413108359817510686
11615757 297 18131073753020709049
12236239 1 17132115740796713739
13140716 1 18197490934455571610
13862211 1 18341890767379053878
14386348 63 18187087247706093923
15219456 202 18334575780379239801
15375358 24 18261112967304715306
16945 1 18342738524892161830
1813 80 17487917604951002686
18175812 5 18188209904754288181
18186145 218 18129949000033943912
19049666 15 18116145576292062005
200 152 18131628985239652683
20279233 1 18259991465602626307
20645477 56 18114179727338530581
20645477 70 18269835328639554118
22854114 111 18341612663202512780
23402539 116 17313381253442840039
23402655 69 18341323397555930741
23557571 272 17530679888181897029
23559900 14 17894632526226529062
26918003 58 18410294722446914643
3060560 45 18059859459048447278
33824 294 18409730634285578754
3545911 37 18410294713683016811
4072396 5 18338221701356126826
474 4 17988072434754223904
5104073 3 18336827464096875113
69090 78 18408600379677309411
7364860 26 18413389847705568424
77492 1 17132114645638075527
8272917 22 18201444636102843983
9709674 26 18334581256568524555
9999458 23 18335701684966113372

> <PUBCHEM_SHAPE_MULTIPOLES>
334.49
9.51
1.94
0.85
3.89
0.26
0
0.24
-0.06
-2.35
-0.04
0.57
0.01
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.528

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$