773
  -OEChem-04232423423D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.0581   -1.6337   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.1758    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    0.0543    1.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.3662   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.2782   -0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.2824    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    0.6496   -0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.5984    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.7927   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.3998   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.4703    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    1.2554    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    2.3403    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.6992   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.0301    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.6961   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    1.3150    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.9246   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.9761    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -2.5741   -0.6169 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>
773

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000030500000003

> <PUBCHEM_MMFF94_ENERGY>
7.8798

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 14634862110662193843
12932764 1 18272089443682587592
15310529 11 17968384540586241844
16945 1 18042117674428450973
20201158 50 17489304140383891606
20645464 45 17775277274840098418
23235685 24 18267581321360014253
23552423 10 17968660530884531621
29004967 10 17060621096796681200
369184 2 14549018784211398159

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
4.27
1.38
1
0.6
0.13
-0.01
0.44
-0.15
-0.99
0.05
0.31
0.11
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.883

> <PUBCHEM_SHAPE_VOLUME>
117.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$