33094
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0424    0.2514    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.1473   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.9813    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.2065   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -0.9443    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.4314   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -2.3066   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.2806    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    1.4685    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.1971   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.2494    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.8600    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    2.3639   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -2.4485   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.3820    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -3.1361    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    0.3095    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    2.4221    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.1247    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -0.6733    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.2970    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33094

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
3
2
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000814600000003

>  <PUBCHEM_MMFF94_ENERGY>
33.8898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341051903861611217
12423570 1 17750797640664479237
12716758 59 18342468014524041198
13024252 1 14129330772088886245
14325111 11 18411696552337868928
15219456 202 17846502513175228780
15310529 11 16588310539525210469
15775835 57 18411416185320198720
16945 1 18409457981302965173
20645464 45 18060419127187684096
20645476 183 17532108248048928303
20871998 184 18199470054758333942
21040471 1 18337962190224755279
23211744 41 17989202642217423092
23402539 116 18128799988886768535
23552423 10 18044387036637748671
2748010 2 18047763598429027749
369184 2 18201431484717596737
5084963 1 18200894893025943797
7364860 26 17911800176218119959

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.23
1.72
0.87
2.26
0.75
0.14
-0.94
-0.93
-0.77
0.01
0.54
-0.05
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.954

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
