12291
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1324    0.0000    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.0001   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    1.2559   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -1.2559   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    1.2128    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.2126    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    0.0000   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.0001   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.0001    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    2.1388   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    1.3617   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.3616   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.1389   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.2768    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.1061    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -2.1060    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -1.2765    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8772   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.0000   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    0.8772   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12291

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
5 0.27
6 0.27
7 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000300300000001

>  <PUBCHEM_MMFF94_ENERGY>
3.8889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18124311610322794863
20096714 4 18336271235730341386
21040471 1 18193555790328510232
24536 1 18410305708746404216
29004967 10 18412829083616148859
5943 1 8684335031271738041

>  <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.02
1.51
0.86
0.22
0
0.03
0
0.48
-0.27
-0.12
0.21
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
261.81

>  <PUBCHEM_SHAPE_VOLUME>
84.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
