64963
  -OEChem-04242419453D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.9160   -0.0594   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.4676    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.4631    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.0884   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.2457    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    1.7122   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.9511   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.0513    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.6260    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.3177    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.9377   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -1.8461   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -1.9649    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.0077    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.4248   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.9899   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    1.8295    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.5948    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.9110   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.5035    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.9405   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -1.4821   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.8096   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -3.0302   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.7090   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.4815   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    2.2754    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.9161    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.3805    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    3.0442    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.7750    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.2430   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64963

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.27
11 0.27
12 0.27
2 -0.9
29 0.36
3 -0.9
30 0.36
31 0.36
32 0.36
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000FDC300000001

> <PUBCHEM_MMFF94_ENERGY>
13.3016

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18408887351531293672
12696612 119 18336835302269966071
14251711 518 18338507629491561354
14251717 144 18268142240268749287
15775835 57 18051704535343533141
19973954 147 18339365166882858538
20201158 50 18409444799758254871
22802520 49 17625272917729031910
241688 4 18265334993186815304
2748010 2 18410854334857312350
2897 32 17976823412572773613
66348 1 18266458698291386438

> <PUBCHEM_SHAPE_MULTIPOLES>
227.03
3.99
2.79
0.76
0.11
0.34
0
-0.76
0.09
0.04
-0.06
-0.05
0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.109

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$