8710
 OpenBabel05082101303D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.8841   -2.1858    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.1036    1.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9141    0.6951    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    0.7071    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.4923   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.9686   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.2062    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.3867   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    2.1742   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.2531    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.1168   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -0.8460   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.5152    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.5347    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.2698    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    1.7518    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.0282    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.4649    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6694   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.1591   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -1.6277   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -1.1320   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    2.1529   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    0.6946   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    2.9511    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.6845   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.8612    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.8757    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.4805   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.5417   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -1.6147   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -0.3147   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.9558    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -0.8164    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -2.3193    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8710

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
74
9
70
14
59
7
65
8
77
71
40
17
19
10
62
13
53
25
75
3
68
18
38
21
57
2
33
51
39
45
16
26
23
11
43
20
29
27
64
69
31
5
76
58
34
37
60
73
6
35
67
24
61
49
12
52
41
28
30
4
56
66
22
36
44
63
48
50
15
47
55
72
32
42
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
3 10 11 12 hydrophobe
3 4 8 9 hydrophobe
5 2 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000022060000004A

>  <PUBCHEM_MMFF94_ENERGY>
15.2831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18412824698797391981
12162725 195 8213843882561491121
124424 183 10663830671316312193
12897270 3 18336547118696770364
13296908 3 18060135418865065237
13464513 79 18196656417741158755
14252887 29 18130228263081170755
15276787 5 13182748013249266997
15375358 24 18337371821553725953
17834069 15 9871752373080674108
18186145 218 11314300616748509485
18511873 20 10807940357676316084
19107657 46 18409163346583525727
19766037 51 18337965570654310503
201361 129 11887369427404565458
20201158 50 18334568075455993075
20281407 28 18202281420502375485
20442098 301 17988918981482193045
20523700 14 18335413535341199389
20645477 70 17846205627718918389
20871999 31 18261669295051660173
22721475 48 18412824703023742003
22802520 49 18270408169833722270
23402539 116 18259984847501102428
23557571 272 18336814295780548452
2871803 45 18411412908566210775
449060 23 18273214235577571285
528716 315 18334300859564853413
58051976 378 18411696621115686276
81228 2 18267287752093566897
94968 8 18271522087103445679

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.93
2.05
1.15
3.29
0.02
0.02
1.73
-0.75
0.68
0.05
-0.32
0.08
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.657

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
