60993
  -OEChem-10091915003D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.4718    0.0008   -0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0012    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.4631    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    0.9110    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.3570    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.4697   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.3276   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -1.8770   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.5307    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.4565   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.6219   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.9103    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.0661   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.4227    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.5293   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -1.4844    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.8312    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.3545   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    2.9277   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -1.4283    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -1.7136   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.9573   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.0667    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.9480   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60993

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
2 -0.99
23 0.36
24 0.36
3 0.27
4 0.27
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EE4100000001

> <PUBCHEM_MMFF94_ENERGY>
3.8862

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17544757833126384189
12716758 59 18269274565124594898
12932741 1 17846501400905325588
16714656 1 18409454656718768177
20871998 184 18272094910954669383
21040471 1 18194120707408530168
23552423 10 18188492496517480166
23552449 1 18412262856645060452
29004967 10 17906171003117083283

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.42
2.2
0.65
3.21
0.56
0
-0.56
-0.08
-2.03
-0.15
-0.04
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.015

> <PUBCHEM_SHAPE_VOLUME>
102.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$