32065
 OpenBabel05082101303D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.6459    1.4816   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -1.1743    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.4157   -0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0091   -0.9900    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.8871   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    0.4077   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.8840   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.5257    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    1.2002    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -0.0955    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4749   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -1.3840   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.9528    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -2.3137   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.6827    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.4285    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.5092    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.5083   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.0526    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -0.3009    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32065

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
19 0.15
2 -0.62
20 0.15
3 0.14
5 0.14
6 0.17
7 0.17
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 1 2 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00007D4100000002

>  <PUBCHEM_MMFF94_ENERGY>
27.3952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18267304411732864702
18185500 45 17618785099039858439
19973954 147 18410857706433065320
21040471 1 18411138030427118964
23552423 10 18188207731606409342
2748010 2 18410293579632192367
29004967 10 18260267490233917058
369184 2 16487255508010933098
5084963 1 18202283640646994227
528886 8 18339074878606545096

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.24
1.88
0.64
0.32
0.13
0
-0.7
-0.28
-0.48
-0.05
-0.07
-0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.533

>  <PUBCHEM_SHAPE_VOLUME>
108.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
