7144
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.8362   -1.0187    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    1.7345    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -0.3851   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.3499    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -1.0582    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    0.9963   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    1.0315    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    1.7046   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.1429   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.5120   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -2.1352    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.5318   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    2.7805   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -2.0043    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.5000   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.5159    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -2.2381   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.6896   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -2.0120   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    2.6753   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7144

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.53
20 0.45
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001BE800000002

>  <PUBCHEM_MMFF94_ENERGY>
34.3251

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334580143912954190
12423570 1 12325401601024565552
14128692 85 18341336668751570070
16945 1 18120944059747195944
18185500 45 18262520273584583002
20871998 184 18272090431303760134
21040471 1 17977104565595807008
21501502 16 18410577292608890244
23552423 10 18259990379065291782
241688 4 18335420145069248440
2748010 2 18410009940240053172
29004967 10 18119250811703180123
5084963 1 18273500091247045410

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.53
1.96
0.68
0.31
0.5
-0.03
-1.69
-0.38
-0.42
-0.12
-0.11
-0.08
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.759

>  <PUBCHEM_SHAPE_VOLUME>
113.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
