65065
  -OEChem-06042102353D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.8771   -1.5668    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    0.3683    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -2.8744   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    1.1366   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.2729   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    0.5932    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5654   -0.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4384   -0.8472    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.7894    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    0.3228   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.4150   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.5345    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.3616   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.7160   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.0783    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.7647    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    3.2940    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.1387    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    3.0012    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -2.3691    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.1234    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
28
30
10
16
13
6
5
25
29
3
17
4
22
20
26
18
19
2
7
23
14
8
9
24
27
11
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.57
12 0.06
16 0.37
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.73
7 0.36
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000FE2900000001

> <PUBCHEM_MMFF94_ENERGY>
16.2193

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979635632635680926
100427 49 17618787298099835767
15490181 8 18194684756952759027
16945 1 18269283515572721550
19021347 4 18339643313270068227
19837323 101 18272090469889711993
20711985 344 18194989523621629190
21028194 46 18265895752648964545
21040471 1 18339365158561630996
21524375 3 18266171725772452161
23211744 25 17915717835079690433
23419403 2 16409813743303413011
2748010 2 18266752298045403742
305870 269 17979350859308976128
7364860 26 17406832886962045049
81228 2 18338240491052050123

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.7
2.75
0.94
1.86
1.58
0.08
-2.66
-0.38
-1.36
-0.09
-0.16
-0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.221

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
