11776
 OpenBabel05082101303D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.1076   -0.0863    1.2762 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -0.0708    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.3818    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.4142    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    0.4761   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.5073    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -1.1189   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.6051    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    1.3651    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -2.7137    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.4889   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    3.6271   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.1336   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.5925    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    2.4849    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7282    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -0.0455   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    3.6158   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -3.4382   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8388   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    2.5951    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.1722   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.0369    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.5432    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -2.9611    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    0.8997   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    4.5145   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.9154   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -1.0095    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.4844   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -4.7446    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.0393   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    4.4908   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -4.2296   -1.3050 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
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11776

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.04
10 -0.15
11 -0.15
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 0.01
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.01
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.01
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 5 8 11 14 17 rings
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00002E0000000003

>  <PUBCHEM_MMFF94_ENERGY>
76.5566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18052242999815513681
12553582 1 18050857615291142723
12643181 29 18051986007313531308
12788726 201 17327743898847833667
13681431 1 18341041913561835513
13911987 19 18190486938039382414
15502722 9 18411981394690180911
16752209 62 16895948047521261457
17138139 8 16909156987897258263
1813 80 17843416089357396951
20361792 2 17984977107695552823
20645477 70 18340473522549605663
20671657 53 18196933275548911499
21285901 2 16979265783421330429
21304303 282 16614706682629876869
21421566 26 17626957382664784414
21524375 3 17902222652492828585
2255824 54 18342177769377339743
22907989 373 16967737944758528053
23114952 82 18334289851611348117
23419403 2 16089884317915586424
23557571 272 17407098977756668666
23598288 3 17038128120717633762
23598291 2 17986973868129749857
238 59 18120342571294749855
257057 1 17979070488180831034
2748010 2 18051150364793868930
3060560 45 18266731561932859668
352729 6 17979927329729631840
3729539 64 18192176921897203988
458136 41 18195541495823095803
6438718 38 17193747529251451509
7164475 11 17472981696722462303
7364860 26 18410854369533574695
81228 2 17620462520113376457
8272917 22 18340208583133778021
84936 31 18272364295666812111

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.86
5.5
5.03
1.24
6.87
0.25
0.1
-0.39
1.26
-6.48
0.45
0.37
-0.38
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
840.853

>  <PUBCHEM_SHAPE_VOLUME>
218.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
