2346
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6469   -1.0880   -0.5769 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.7168    0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    0.5588   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    1.3165   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.2257   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.8166    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.5172   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.5253    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -0.8583    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.0467    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    1.4163   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.3357    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.2967   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -1.3944    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    1.0363   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.5965    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.4100    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2346

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
8
9
3
6
5
13
2
12
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.27
10 0.57
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.55
3 -0.14
4 0.39
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 5 6 7 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>
0000092A0000000A

>  <PUBCHEM_MMFF94_ENERGY>
24.5845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18335425720311357819
12716758 59 18410288103717701481
12932764 1 17313375729930248500
14325111 11 18410853273990055001
16945 1 18260537922939438849
20201158 50 18272373027588844334
20645476 183 17240206529642121818
20711983 138 18272935990300190184
23402539 116 16988557966968252665
23403322 49 18127700327315510582
23552423 10 18042122222756340054
23559900 14 18340484445015552710
2748010 2 18190735530302953277
369184 2 16773794835405648009
5084963 1 18412262860961048969
7364860 26 18195250142411626308

>  <PUBCHEM_SHAPE_MULTIPOLES>
204.66
5.34
1.55
0.71
3.41
0.11
0.01
1.48
0.6
-0.24
0.03
0.19
0
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.807

>  <PUBCHEM_SHAPE_VOLUME>
120.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
