14079
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0444   -1.2011    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -1.0811   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.0034   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    1.1389   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -0.0937   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.6550    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.7223    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    1.1663    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.0480   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    2.1604   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -1.3677    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.3562    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    1.7553    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    1.7564   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    0.8767    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14079

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.15
2 0.03
3 -0.24
4 -0.15
5 0.59
6 -0.3
7 -0.15
8 0.06
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
000036FF00000002

>  <PUBCHEM_MMFF94_ENERGY>
7.1395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18192987338574678633
12897270 3 18339081600430914348
14325111 11 18410856538602965377
14390081 3 18271242819587145592
20096714 4 18337391539210420808
21040471 1 18410575084673712868
23552423 10 18333733502732425630
24536 1 18339345405843493392
29004967 10 18188215410839084169
369184 2 18408318886955915409
5084963 1 18200026231579542705

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.34
1.33
0.59
0.62
0.01
0
0.19
0
0.2
0
-0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.225

>  <PUBCHEM_SHAPE_VOLUME>
90.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
