19881902
  -OEChem-06282409283D

 13 12  0     0  0  0  0  0  0999 V2000
    2.4267   -0.4546    0.6920 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.8116   -0.7641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.0438    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.9808   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.3324    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.7946    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.0423   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.4820    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.2668   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -1.0053   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.7171    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.8434   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.9725   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19881902

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
26
4
27
22
15
21
7
20
3
25
24
6
19
9
14
12
16
5
17
11
13
18
2
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
12 0.5
13 0.18
2 -0.18
3 -0.65
4 -0.57
5 0.06
6 0.23
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
3 3 4 7 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>
012F5FAE00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.7445

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17561088003403070628
12932741 1 16558742429844409954
12932764 1 17989203763362272906
14390081 3 18334015025254463380
16714656 1 17988923379133091023
20711985 344 15481287997775566442
23552423 10 18338795594227159758
29004967 10 15647053720573965786
3248919 1 18260257556064459610
5460574 1 8934997096499191906

> <PUBCHEM_SHAPE_MULTIPOLES>
140.02
4.76
1.11
0.86
1.05
0.07
-0.03
1.24
-0.44
0.3
-0.04
0.1
-0.03
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.896

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
