62897
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.3779   -1.1988    0.2057 N   0  0  0  0  0  0  0  0  0  1
    1.8070    1.1797   -0.2026 N   0  0  0  0  0  0  0  0  0  2
   -0.2423   -0.0211   -0.0068 C   0  0  0  0  0  0  0  0  0  3
   -1.6937   -0.0348   -0.0151 C   0  0  0  0  0  0  0  0  0  4
   -2.4475    1.2116    0.4182 C   0  0  0  0  0  0  0  0  0  5
    0.4596    1.1471   -0.2074 C   0  0  0  0  0  0  0  0  0  6
    1.7253   -1.1662    0.2102 C   0  0  0  0  0  0  0  0  0  7
   -2.4136   -1.1196   -0.4118 C   0  0  0  0  0  0  0  0  0  8
    2.4272    0.0022    0.0097 C   0  0  0  0  0  0  0  0  0  9
   -2.3483    2.0057   -0.3289 H   0  0  0  0  0  0  0  0  0 10
   -2.0677    1.5762    1.3789 H   0  0  0  0  0  0  0  0  0 11
   -3.5177    1.0166    0.5492 H   0  0  0  0  0  0  0  0  0 12
   -0.0109    2.1059   -0.3889 H   0  0  0  0  0  0  0  0  0 13
    2.2244   -2.1120    0.3807 H   0  0  0  0  0  0  0  0  0 14
   -3.4989   -1.1033   -0.4159 H   0  0  0  0  0  0  0  0  0 15
   -1.9368   -2.0356   -0.7459 H   0  0  0  0  0  0  0  0  0 16
    3.5099    0.0275    0.0135 H   0  0  0  0  0  0  0  0  0 17
  1  3  2  0  0  0
  1  7  1  0  0  0
  2  6  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4  8  2  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  7  9  2  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62897

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.62
3 0.34
4 -0.17
5 0.14
6 0.16
7 0.16
8 -0.3
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 6 7 9 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>
0000F5B100000001

> <PUBCHEM_MMFF94_ENERGY>
25.5171

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338512066350605095
12932764 1 17346314937887429175
14128692 85 18341895207652304598
14325111 11 18410575114907386444
14390081 3 18272086114861634073
16945 1 18267022941114411866
18185500 45 18411417280594900563
21040471 1 18264773327681686368
23552423 10 18334859415455507487
29004967 10 17749115456487820760
5084963 1 17895468240899311053

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.7
1.48
0.66
0.61
0.02
0
0.01
-0.04
0.14
0
0.08
0
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.62

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
