8467
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.0679   -0.4537   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.1792    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.7032    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.0544   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -0.7581   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    1.3761    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.2487   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -1.0693    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.8854    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    1.0730    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -2.2399    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.0951   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.7808   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.3406    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -1.4194   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    2.9132    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    1.4909    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -2.8279    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -2.9030    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -1.9211    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -2.1311   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    3.0573    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8467

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
12 0.42
13 0.15
16 0.15
17 0.15
2 -0.53
21 0.06
22 0.45
3 -0.57
4 0.08
5 -0.15
6 0.08
7 0.09
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000211300000008

>  <PUBCHEM_MMFF94_ENERGY>
38.7174

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18051139386525320099
12423570 1 16046444477427948053
13380535 76 18053940654284374983
161256 15 18270401731857132556
16945 1 18409729547346973332
17841504 4 18196377146034990555
17990270 104 17975411627037388731
20201158 50 18408882957838272323
20645476 183 17756172010625072886
20871998 184 18131068186685084398
20871998 22 18200889417043238614
21061003 4 17703793613282490226
21501502 16 18411427227649857577
23552423 10 18334575741751024876
23559900 14 18197774394145516282
2748010 2 18271514351878148308
5493415 88 18336825406818368434
81228 2 18269563727723721089
8809292 202 18334577957832953763

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.4
2.24
0.76
1.59
0.61
0.01
-2.55
0.37
-0.82
0.43
-0.18
-0.11
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.14

>  <PUBCHEM_SHAPE_VOLUME>
131.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
