7027
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.0847   -1.3011   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    1.0544   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    2.4107    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.2169    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -1.2421    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.1150   -0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5604   -0.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0878    1.3408   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2059   -0.9547   -0.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0343    0.4604    0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4086   -1.7187    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.7122   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.7697    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    1.8067   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -1.3383   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.1945    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.5591    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -2.7936    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.0054   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.9719    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.6594    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.8625    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7027

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.34
11 0.28
12 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
6 1 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00001B7300000005

>  <PUBCHEM_MMFF94_ENERGY>
34.8947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.764

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14390167872491135952
13024252 1 17611785522466146476
137420 1 13682078913917360726
14817 1 7881008621673177266
16945 1 18055359290471984014
18185500 45 18411133597915367966
20653091 64 18187352221270909707
21040471 1 17771348569581027589
23211744 25 18193287505180638884
23419403 2 16535585568080760684
241688 4 17767128974576434305
5084963 1 17824812575758125246
54338 74 17684622369305174315

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.39
2.1
1.27
0.73
0.67
-0.22
-0.36
0.14
-0.13
-0.13
-0.36
-0.2
-0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.061

>  <PUBCHEM_SHAPE_VOLUME>
120.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
