3445
  -OEChem-04252403543D

 19 19  0     1  0  0  0  0  0999 V2000
    2.2822    1.4361   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.5474    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    1.4876   -0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.5388    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3688    1.0098    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.1089   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.8747    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -1.3913   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -1.7525   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.2025    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.5579    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.7665    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.5040   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1991   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.1972   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -2.7696   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    1.5599   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    2.4192    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.6818   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3445

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.71
14 0.15
15 0.15
16 0.15
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
4 0.41
5 0.14
6 -0.12
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
6 4 5 6 7 8 9 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>
00000D7500000001

> <PUBCHEM_MMFF94_ENERGY>
14.2788

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18339920403523233775
14325111 11 18411138034690496200
15775835 57 18335148600035885356
16945 1 18339085873749222455
18185500 45 17834396000647006190
20871998 184 18058174006069691615
21040471 1 18341897363678336363
23235685 24 18341607054091145385
23552423 10 18334294309761027254
241688 4 16323444386169105683
2748010 2 18269285573067973263
29004967 10 15430309265486204646
369184 2 17458620155081248651
5084963 1 18272089413380589210

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.77
1.73
0.66
1.1
0.15
-0.01
-0.94
-0.19
-0.64
0.17
0.04
0
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.092

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$