87065741
  -OEChem-06282409283D

 16 15  0     0  0  0  0  0  0999 V2000
   -3.0508    0.2790    0.6826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -1.0292   -0.8239 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.3222   -0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.2382    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.1002    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.7178   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.0228    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1745    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -0.8719   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -0.0929    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.6860    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.8599   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.9656    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.2720   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -0.2693   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -2.0819   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87065741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
39
28
18
23
40
36
25
22
16
41
24
19
1
21
31
33
3
34
9
5
11
27
29
37
6
14
32
12
8
15
30
13
35
4
20
10
26
17
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
15 0.5
16 0.18
2 -0.18
3 -0.65
4 -0.57
6 0.06
7 0.23
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
3 3 4 8 anion

> <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>
0530848D00000002

> <PUBCHEM_MMFF94_ENERGY>
-2.8921

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16486970704856509361
11062470 55 15791734117624236773
12162725 195 8430311333939036619
12932741 1 16226052227514048465
12932764 1 18413108338205751665
14325111 11 18334298630286961641
177051 138 17704070728899037527
18342897 69 18201718423277881833
20651381 32 17167856448441690243
21293036 1 16877941667995081451
3248919 1 17385727980199466609
5460574 1 11167936935693720464

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
6.2
1.15
0.85
0.62
0.16
0.03
1.58
-0.55
0.58
-0.02
0.18
0.08
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.353

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
