68012331
  -OEChem-04242415323D

 24 24  0     1  0  0  0  0  0999 V2000
    0.4332   -0.4598    1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.7594   -1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.6473    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.4609   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.5266   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.8128    0.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9720    0.3175   -0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0825   -1.1117   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9236    0.1672   -0.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2204    1.2570   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    0.6891   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.7203    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.0381   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.7975    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.0572   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9750   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.1900   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    2.2548   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.0485    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    1.4678   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.2045    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -1.9713   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    1.4432    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.2067    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  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
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68012331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
15
5
14
8
11
10
12
6
7
4
3
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
040DC92B00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7029

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13771894071715255543
12932764 1 18409164416177932544
13024252 1 16805324409279238820
137420 1 11997823427404040243
16945 1 18187657876765595981
18185500 45 18189322627690910623
20653085 51 18340504312732378328
21040471 1 18191005833837742013
23552423 10 18041276672987881878
241688 4 18117270574203226313
29004967 10 16008748004700695644
369184 2 18409728491059409556
5084963 1 18333734653773033513
68250623 7 17756454868613024355

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.16
1.48
1.17
2.12
0.1
0.23
0.16
0.08
-0.36
-0.34
-0.42
-0.3
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.577

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$