6274
  -OEChem-06042102323D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.0689   -1.6919   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -1.1223    0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.1409    1.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    1.3693   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.3365   -0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    1.3004    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.6397   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9671    0.6020    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.7917   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    0.3150   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -0.4249    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.3196    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.3450    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.6416   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.1943    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.5299   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    2.3346   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    1.4198    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.8810    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.6142   -0.4801 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  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
12
4
20
7
8
14
15
3
6
2
11
19
17
10
5
13
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.08
11 0.04
15 0.27
16 0.15
17 0.36
18 0.36
19 0.15
2 -0.57
20 0.5
3 0.03
4 -0.99
5 -0.57
6 0.18
7 0.33
8 -0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion
3 3 5 11 cation
5 3 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000188200000001

> <PUBCHEM_MMFF94_ENERGY>
7.9539

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 14056993979206604083
12932764 1 18271807968700595688
15310529 11 17895482521612900700
16945 1 17969215655460391109
20201158 50 17632574907814046286
20645464 45 17846491543443691394
23235685 24 18339075965433964901
23552423 10 17968380168362411957
29004967 10 17203891859937136848
369184 2 14908180854499463455

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
4.3
1.38
1
0.59
0.14
-0.02
0.46
-0.2
-1.01
0.05
0.32
0.1
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.56

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
