56841839
 OpenBabel05082101323D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.8285   -1.1557    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.0554    0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2981    1.2970   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.4734   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.2992   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    1.3888    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.0805    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.0932    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -1.7142   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -1.1546    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.2326    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.1016    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.1053    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.4947   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.4695   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    0.7742   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -1.1922   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -2.1811   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.2113    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.5714   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.0330    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.0865    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -2.6219   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.6524    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    1.0445    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    1.8552    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.7485   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
56841839

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
12
11
6
14
8
7
4
9
3
13
1
16
2
17
15
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.06
2 0.06
23 0.15
24 0.15
5 0.14
7 0.14
8 0.45
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0363566F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
25.6456

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334853896507012667
12382932 28 18411694370336376649
12524768 44 18195808457947271887
12696612 119 18335423460699351332
12932764 1 17489306425348781801
14325111 11 18412544340216948057
15775835 57 18130791225566085808
16945 1 18266456499273405653
17990270 104 18335424564505939930
18185500 45 17544461411953536228
19973954 147 18411422782606288337
20201158 50 18266455412736473995
20653091 64 17967821586353651480
21040471 1 18269559514582070508
21501502 16 18409171012989288381
23552423 10 18261117374093862327
241688 4 17976546005230577848
2748010 2 18410573955139447351
5084963 1 18343305855253516698
528862 383 18115584997150012596

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.15
1.93
0.86
2.06
0.04
0.01
-0.18
0.95
-0.46
-0.33
-0.29
-0.09
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.209

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
