31408
 OpenBabel05082101303D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.4610   -1.4442    0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.8347    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    0.3667   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0868   -0.2920   -0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9971    0.1160   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.7062    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.9014    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -2.2030   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.8563    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    1.8585    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.9505    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.2690   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.2101   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.0628   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    1.0005   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -0.6597   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    1.7547    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    2.5342   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -2.3174   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -2.9861    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -2.4330    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.0694    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -1.0824    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.6370    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    2.7569    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.9992    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.8558   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -0.1845   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.3589   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -2.1934   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31408

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
12 0.28
25 0.15
30 0.4
4 0.12
6 0.14
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00007AB00000000B

>  <PUBCHEM_MMFF94_ENERGY>
43.2351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18121772829489995905
12423570 1 8249663184034375013
13024252 1 11674885497652742837
14713566 1 18264752299316115923
15076042 46 18269564831788675160
16945 1 18410002256438111029
21061003 4 18052263087535748024
23552423 10 18263083361108982572
2748010 2 18269549618924841980
369184 2 18272649043387529148
5084963 1 17822291223796910445
528862 383 17467350019771004105
68250623 7 18196657513020824021

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.19
1.98
1.2
2.59
0.06
-0.06
0.8
0.14
-0.56
-0.28
-0.48
0.15
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.521

>  <PUBCHEM_SHAPE_VOLUME>
139.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
