1123
  -OEChem-07012623213D

 14 13  0     0  0  0  0  0  0999 V2000
    1.0051   -0.1135    0.0174 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.2404   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -0.9745   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.6011    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    0.2190   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.6381   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.4084    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    1.3111    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    1.2314   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.0765   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -1.0300    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.5027   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7747   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.6189   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1123

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
12 0.36
13 0.36
14 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.99
6 0.11
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000046300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1436

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18261393381756884605
20096714 4 18337390572958986148
21040471 1 17560511910485837271
23552449 11 18114733859006642547
24536 1 18200870678095378269
29004967 10 18060423512328213827
5460574 1 9583525313055145525
5943 1 14061229483075847746

> <PUBCHEM_SHAPE_MULTIPOLES>
125.32
3.18
1.01
0.95
2.47
0.12
-0.11
0.32
0
-0.43
0.1
-0.47
-0.28
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
215.631

> <PUBCHEM_SHAPE_VOLUME>
83.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
