5280523
  -OEChem-06042102443D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.3136    0.3236    1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.9474   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    1.3770    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.4297   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.2640    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.1774    0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3813   -1.3491   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.9192   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.6514   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -2.1097    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    0.8935   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3063    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.7922    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.9526    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.9758   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -2.7199   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.4297   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.1105   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7563    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -3.1814    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.9948    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    1.2670    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.4092   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0194   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280523

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.66
12 0.66
2 -0.65
22 0.4
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.34
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 11 anion
3 4 5 12 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050930B00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17897418671527099611
12423570 1 14799442225176676400
12716758 59 17275094012073990964
13024252 1 15574992918010844821
15310529 11 17240485797211136608
16945 1 18408324406062698409
20653085 51 16487259850244124617
20871998 184 18199762499075984054
21040471 1 18340485569336726104
23235685 24 18270689670648769416
369184 2 17385438834532419600
5084963 1 18264467543089879669
68250623 7 17826250758695319473

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
3.33
1.79
1.38
2.6
0.69
0.1
-0.66
0.08
-1.36
0.1
-0.15
0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.295

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
