92283
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.0412   -1.3870   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.6151    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8279    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.7900    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -0.0776   -0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    1.3488   -1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.2250    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1636   -0.1522    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631    0.6647    0.7616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3187   -0.9222   -0.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294   -0.2760   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.3734   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.1659    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.6436    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.9309    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.7247   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.3264    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    0.3881   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    2.2898   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -0.7223   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92283

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.34
11 0.66
12 0.45
17 0.4
18 0.06
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
23

>  <PUBCHEM_CONFORMER_ID>
0001687B00000004

>  <PUBCHEM_MMFF94_ENERGY>
22.4952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.715

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17703518730695456911
10702982 57 16913427108300768432
12423570 1 15123247527720616710
13024252 1 15502949643689397730
137420 1 13895382000620755034
15557651 10 17967541185102875705
16945 1 18263632017147583023
18185500 45 15913038893304833206
19837323 101 17023199192527556046
20653085 51 17531823346168058166
21040471 1 17899106378957516693
29004967 10 16916216818498281434
430814 3 17169820073077072317
5084963 1 18337391638058089054
68250623 7 17386555852278297234

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.77
1.43
1.42
0.26
0
-0.2
-0.85
0.34
-0.43
-0.36
0.08
0.04
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.334

>  <PUBCHEM_SHAPE_VOLUME>
120.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
