61935
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    3.5101   -1.2282    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.0045   -0.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1748    1.6815    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    1.6536    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.4920   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    1.0302   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.9164   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -0.4759   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.1446    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.2050    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.5541    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -1.1864   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    1.1579   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    2.7488    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.6176    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    1.6466    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.7038   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    1.3423   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.3964    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.3412    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.0142   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.2304    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.2746    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.9007    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -2.2752   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.9247   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
61935

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.49
12 0.14
2 0.14
22 0.15
23 0.15
5 -0.14
6 0.14
7 0.06
8 -0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 6 8 9 rings
6 2 4 5 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F1EF00000001

>  <PUBCHEM_MMFF94_ENERGY>
10.6621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266741470358757007
11132069 177 18339919307984638168
11206711 2 18335703814789909381
11471102 20 18410006676275722983
11769659 78 18409444786725607919
12032990 46 18410860957744667271
12932764 1 17703787076036303965
14128692 85 18410858754420968308
14144814 61 18411420609131290490
14325111 11 18410012143331513597
14576447 43 17768800211161452983
15536298 74 18343021120818588888
161256 15 18339356473837331460
16945 1 18266177425236297389
17844478 74 18041003972708517009
18522853 276 18413105060955586408
193761 8 16969421816714512108
19973954 147 18411139129849205833
200 152 18202270416991225327
20201158 50 18409446977248859503
20645477 70 18410851096985286503
20871998 184 18131067091457952343
20871998 22 18271534087215924326
21501502 16 18410299102965682413
21501925 9 18409718582590930882
23402539 116 18271514343208995239
23402655 69 18411974780794031853
23463225 33 18409450280030945116
23552423 10 18261112993058493332
23559900 14 18125998257856944030
2748010 2 18410851070729893541
5084963 1 18409729555926579328
528886 8 18267300013681039994
63268167 104 18410859888255476320
7364860 26 18270682094796094152
8809292 202 18187933910240743651

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.2
1.84
0.64
0.73
0.39
0
-1.76
0.07
-0.08
-0.11
0
0.04
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.744

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
