6036
  -OEChem-04262408573D

 24 24  0     1  0  0  0  0  0999 V2000
    0.8173    0.9667   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.6649   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.9912    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    0.7905    0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.5840   -0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.6143    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.3703    0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1482   -0.9793    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2348   -0.2110    0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5386    0.3496   -0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4795    1.4188    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6692   -0.5074    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -2.2817    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -0.9039    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.0165    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.2205   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.6989    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.6761   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.3811    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -0.8344   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -1.6951    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    1.6458    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    3.3442   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    1.3820   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  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
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 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>
6036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000179400000001

> <PUBCHEM_MMFF94_ENERGY>
28.1627

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.97

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18337970999028664689
13024252 1 17095235930214896034
16945 1 18335414621688252760
18185500 45 17045420631673071783
193761 8 17400077474715111345
20588541 1 18341618070655717019
20871998 184 18271527588640086127
21040471 1 18120373146860967936
23235685 24 18341045220713163561
23402539 116 18340756096790153927
23552423 10 18114746052693076378
2748010 2 18266738163276260541
369184 2 17822284678493624154
5084963 1 18128260179864015482
528886 8 18412258437018023187
6333449 129 18341887528466940264

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.57
2.14
0.78
2.08
0.4
-0.11
0.36
0.54
-0.99
-0.39
0.02
-0.14
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.564

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$