57658745
 OpenBabel05082101323D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.5434   -0.7949    0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -1.0884   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    1.1188   -0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.1592   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.1430    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.3188   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.1801   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -0.9394    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.5490    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    2.2771   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -1.7917   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.3176    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.3340    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.5617    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5705    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    0.0237    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57658745

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.15
2 -0.57
3 -0.57
4 0.05
5 0.3
6 0.08
7 0.59
8 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
036FCD7900000006

>  <PUBCHEM_MMFF94_ENERGY>
13.953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336539507909071073
12932741 1 18270677563262439340
12932764 1 17275100635013846620
19973954 147 18271525304018392376
21040471 1 17827916222184577613
23552423 10 17968665908320833670
29004967 10 18202845461060836000
369184 2 18340195323941838536
5084963 1 18338526252511435110

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.06
1.22
0.78
0.05
0.19
0.05
-0.96
0.73
-0.21
-0.15
0.34
-0.02
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.459

>  <PUBCHEM_SHAPE_VOLUME>
100.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
