20590
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    2.9205   -0.4652   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.7484   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -0.0785   -0.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2252    1.3355   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.4625    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    1.5857   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.5360   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.6950    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    0.0219    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    0.3681    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    0.7496    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -0.6301   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.3679   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.0882   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    2.5625   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.9054   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -2.3706   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.9534   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.2044    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.2982    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.4006    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    0.0124    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -0.3218    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    1.3414    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.7804    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    0.7802    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.2691    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20590

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
3
1
8
4
7
6
5
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.06
15 0.15
2 0.14
3 0.06
4 0.14
5 -0.28
6 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000506E00000009

>  <PUBCHEM_MMFF94_ENERGY>
32.0835

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10083068603770919821
13024252 1 17821721715502261574
137420 1 15544897841660394340
15557651 10 18270400473262734560
16945 1 18201718410034199244
20653085 51 15123789587111470112
20653091 64 17463133787820722979
241688 4 18339065086096895425
29004967 10 13046239263688862876
369184 2 17561355197423604986
5084963 1 18338808827026218873
54276843 12 17095537192132235008
54338 74 18044350928520416156
68250623 7 17488170681176397665

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.87
1.65
1.38
0.85
0.17
-0.09
0.01
-0.76
-0.48
0.21
-0.15
0
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.439

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
