61240
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2046    1.2325   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.7777   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.3263    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.4280    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -0.3976   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    0.9700    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -2.1414   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.2972   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.9372    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.4519    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.1225   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.5705    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -2.7613   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -2.1902   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.5124    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -1.3359    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.6280    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.6880   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61240

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.15
12 0.15
2 0.05
3 -0.24
4 -0.15
5 -0.3
6 -0.15
7 0.26
8 0.59
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
5 2 3 4 5 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EF3800000005

>  <PUBCHEM_MMFF94_ENERGY>
16.6173

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18048874100472023289
16945 1 18194122906553020565
18185500 45 18192427704367619078
20871998 184 18058169607965138742
21040471 1 18413387644028565040
23552423 10 18333731312357094442
241688 4 16897933761036114771
2748010 2 18410575080420891781
29004967 10 16225766328404524808
369184 2 16988548079151333314
5084963 1 18130222649210690418

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.01
1.81
0.66
0.59
0.65
-0.02
-0.46
-0.18
0.04
0.15
0.08
0.01
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.311

>  <PUBCHEM_SHAPE_VOLUME>
102.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
