61942
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.9990    0.4935   -1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.1441   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.2627    0.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2887    1.0406    0.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2602   -1.5429    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.4437   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    1.0730   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.2753    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.2498   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.3042    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.5875    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    0.9148    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.9043    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.8294    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -2.3429   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -2.3955   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.3580   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    0.6913    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.5117    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -1.0323    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.1130    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -1.3871   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.2549   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    1.5712   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.6247    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    1.4601    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61942

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.28
11 0.14
12 0.14
13 0.1
2 -0.57
3 -0.04
4 0.05
5 0.09
6 0.14
7 0.56
8 0.09
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F1F600000001

>  <PUBCHEM_MMFF94_ENERGY>
28.8291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341324574018176131
11132069 177 18413106139002894755
12251169 10 18411704257683187025
12382932 28 18341612585977224987
12423570 1 9130747661682347444
12524768 44 18198069075481777199
13380535 76 18340765923759586631
14325111 11 18412263964598682952
15775835 57 18272089374741565010
16945 1 18337111159429271685
193761 8 17834675989559770566
20201158 50 18334289851526893331
20871998 184 18273209802770583638
21040471 1 18341335582014119894
21501925 9 18337944700965159619
23380061 330 18272082842012093415
23402655 69 18198044908212733325
23463225 33 18408040718977480570
23552423 10 18260272923272724279
2748010 2 18340203106554551653
5084963 1 17822002146707058190
528886 8 18412259523839934315
53812653 166 18201714037720659880
53812654 25 18270110361275635606

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.55
1.81
0.79
0.16
0.14
0.02
-0.63
-1.03
0.66
0.07
-0.25
-0.01
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
489.249

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
