7119
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.1861    0.0037   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.8058    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    1.8523   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    0.2655    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.5794   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    1.0592   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    0.0075    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -1.3680    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -1.8288   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    2.8892   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -2.6168   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    2.0807   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.4054   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -2.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.2171    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -1.3899    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.8812    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.8815   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7119

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00001BCF00000002

>  <PUBCHEM_MMFF94_ENERGY>
43.147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341897423881790023
10967382 1 18266458908771157702
11471102 20 18410288129682677605
11769659 78 18335978683954009018
11806522 49 18267300018414103999
12032990 46 18411143540775396071
12897270 3 18410009905716635076
14251717 144 18339356487054542895
14325111 11 18410856555355527681
161256 15 18412259549604671072
16945 1 18410856568414483396
17844478 74 18114187423492709013
193761 8 17834114139160058087
19973954 147 18267586806080567988
20201158 50 18334575754493547451
20645477 70 18411976966906433911
20871998 184 18130784508305754855
20871998 22 18271254823894098527
21501502 16 18337676291421375072
21501925 9 18337098012824581106
23402539 116 18411125944426266358
23402655 69 18411411804928375413
23463225 33 18410293596891137220
23552423 10 18261116210178811140
23559900 14 17261875452344169254
2748010 2 18339357448894985236
5084963 1 18343582902277031872
528886 8 18411695530241128074
7364860 26 18197780105534219640
8809292 202 18187652422284198579

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.07
1.87
0.61
1.79
0.23
0
-1.79
0
0.04
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.098

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
