105758
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.8348   -0.7444    0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -1.4502    0.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    1.2301   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.1661   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -0.4323    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.2124    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.6803    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    0.8841    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -1.1041    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.5581   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.9769   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.4224   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.3166   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -0.1500    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.2596    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.7331    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -1.9279    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.6431   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    0.1711    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.1335   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105758

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.14
16 0.15
17 0.15
2 -0.62
3 -0.62
4 0.28
5 0.39
6 0.17
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00019D1E00000007

>  <PUBCHEM_MMFF94_ENERGY>
30.6831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186801378687715164
11062470 55 17489587865680975953
12932764 1 17531239543921736391
14325111 11 18410572920015399005
14390081 3 18342735230425515985
16945 1 18335132098718481316
17844478 74 17822297842811226309
193761 8 17762054337788449900
20645477 70 18265606594587944751
21040471 1 18265612267880617542
23235685 24 18409162229522679176
23402655 69 18341600479124093061
2748010 2 18050568744327565372
29004967 10 18260832591807737058
528886 8 18411414024920019531
53812653 166 18341608248181737704

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
5.44
1.26
0.65
2.11
0.17
-0.02
-1.43
0.17
-0.32
0.03
0.17
-0.02
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.348

>  <PUBCHEM_SHAPE_VOLUME>
112.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
