7953
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3960    0.0001    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.1488    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.1489    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.2026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.2026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.4199   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    2.4199   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.1538   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.1538   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    0.8811    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -0.8798    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -0.0016   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -2.2197    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -3.0096   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -3.0111    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    3.0098   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    2.2198    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    3.0110    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7953

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.15
11 0.15
2 -0.14
3 0.17
4 0.17
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001F1100000001

>  <PUBCHEM_MMFF94_ENERGY>
19.6682

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689434884391856900
12423570 1 9266296958097597314
12716758 59 18341335470735295310
16945 1 18410575084821321478
18185500 45 17906737255857994630
20871998 184 18272936067641522958
21040471 1 18266459793745514688
23552423 10 18116152349719277414
23552449 1 18339358681650630894
2748010 2 18123746727581264964
29004967 10 17615969245471477138

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
2.66
2.58
0.61
1.92
0
0
0
0
-2
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.027

>  <PUBCHEM_SHAPE_VOLUME>
107

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
