6529
 OpenBabel05082101303D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.7264   -2.0318   -0.7511 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.8441   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.2325    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -2.5486   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -3.0958   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.2170   -1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -0.4980    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -1.7515    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    2.3928   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.9957    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.1300    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.0971   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -0.4030   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.0288    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4249   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.1480    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.6698   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.1850   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    0.3458   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.2160    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    1.5128   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.8968    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.8570    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.5558   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    1.7964    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.7390    2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    1.0535    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.8880   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.1168    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -0.2549   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    0.0739    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -2.2370   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    2.8742    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    0.4147   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.3381    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.6650   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    1.3972    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.7969   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    3.3253   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    3.8221    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    4.4234   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372    1.1623    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    2.2313   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    2.6282    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    0.3591    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    0.7746    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.7568    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6529

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
11
10
15
14
2
12
8
13
7
6
9
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.35
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 0.14
26 0.14
27 0.15
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.35
5 -0.7
6 0.08
7 0.08
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
6 6 9 12 15 18 21 rings
6 7 10 13 16 19 22 rings
6 8 11 14 17 20 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
000019810000000B

>  <PUBCHEM_MMFF94_ENERGY>
87.1253

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18130238124473795274
11578080 2 18198917907211989377
11595378 159 17531253824471601008
12422481 6 17533518741896650113
12633257 1 18261116321642434376
13140716 1 17899425460504542130
13224815 77 18408315584463687856
13764800 53 18334565820439705796
14142880 1 18130503145198978347
14251740 79 11671788173550577540
14840074 17 18043263524511267620
15295992 7 17978228253594401367
17349148 13 12973604434963380140
17980427 23 17702960244067852137
18981168 100 18340488846634318910
19315092 285 16016688832701967825
20600515 1 17459208402692938243
20775530 9 12615619984209747561
21330990 113 18342184387721203547
22182313 1 18117287968973704343
229495 10 17916021244607212971
23227448 37 15482672428505986993
23419403 2 18051708641648993679
23559900 14 17898866646694350038
238 59 17842265978613924358
350125 39 18338807693593118334
392239 28 16951691483559048424
4058900 60 12750145134080138611
4340502 62 17680139674107002189
469060 322 18267572675516922919
495365 180 15945686331945820229
5081480 168 17488205728911789980
5104073 3 17531510028874008232
59755656 520 17775287192457947606
633830 44 17418379095073293758
9981440 41 18195781047544967210

>  <PUBCHEM_SHAPE_MULTIPOLES>
515.44
9.31
2.95
2.06
11.02
0.78
0.2
4.2
4.37
-1.71
-1.02
-1.14
0.02
1.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1100.664

>  <PUBCHEM_SHAPE_VOLUME>
283.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
