101115
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.2848   -0.8510   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -2.0504   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.0569    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.0860    0.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2226    1.3599   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    1.3137   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    2.1053   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.8331   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.8057   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.0118    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.0842    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    1.2978   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.9561   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    1.8703   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.2345   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    2.2970    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    3.0851   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.8015   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -0.9431   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -0.2563   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.0143    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.3937    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.6137    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.5630    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.2489    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.0962    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.3673   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101115

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
27 0.4
3 0.06
4 0.34
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00018AFB00000002

>  <PUBCHEM_MMFF94_ENERGY>
26.4898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8601012931959456913
12524768 44 18265052620530141636
13024252 1 17677349198761127398
14817 1 17109249111226857984
16945 1 17603868905275125128
18185500 45 17976815720333695748
21040471 1 18341611589460377014
21922407 69 17487625344889301201
23235685 24 17974851666154670444
241688 4 18342176643863461834
2748010 2 18409164402750075804
369184 2 16271920506475944610
5084963 1 18202282506696526246
528886 8 18339094699970241304

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.74
1.83
1.19
0.26
0.47
0.55
-0.54
-0.01
-0.11
-0.41
0.02
-0.12
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.953

>  <PUBCHEM_SHAPE_VOLUME>
125.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
