106697
 OpenBabel05082101313D

 23 23  0  0  1  0  0  0  0  0999 V2000
    2.3243   -1.2568    1.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.6424   -0.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7341    0.7573   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.7371   -0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6819   -1.2562   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.3206    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.9726    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    2.1422    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.9160    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.0279    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    2.5315   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    1.1276   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.8671   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.2831   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.2324   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.4219   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.6047    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.9037    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.3430    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.6028    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.1789    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.7271    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -1.3208   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106697

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.36
17 0.15
2 0.14
4 0.2
5 0.14
6 -0.28
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A0C900000001

>  <PUBCHEM_MMFF94_ENERGY>
8.099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14441546624795921991
13024252 1 12398857653641412742
137420 1 11395895077913052925
16945 1 18270955864121070604
18185500 45 18262533514831736463
20653091 64 18189635967114353883
21040471 1 17407416087791846717
21922407 69 16592850242732041006
23552333 60 17970939749848458381
23552449 11 18340493364960870227
5084963 1 17475819996005645437
528862 383 18194395812895935057
54338 74 17970627385424691887

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
2.76
2.05
1.15
1.52
0.74
0.08
-1.08
-1.04
-0.84
-0.36
-0.41
-0.07
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.953

>  <PUBCHEM_SHAPE_VOLUME>
117.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
