15605
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.4552    0.0974   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.7284   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.1908    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -0.7096    1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.0355    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -1.2214    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.5073    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -1.6885    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.4595   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -2.1065   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -0.1255   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.9457   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.1532   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.2941   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    2.0190    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.0608    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -1.0121    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.0890    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.5228    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.8378   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.8592    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -2.0443    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.4169    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.8689    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    2.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.9055    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -2.5473    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -0.3444    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.9350   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.4580   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -2.9414   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -0.6141   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.6770   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.6253   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -1.2789   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.7032   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.5581   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -1.9862   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    2.1196    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    3.0219    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    1.4824    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15605

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
14 0.66
15 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00003CF500000033

>  <PUBCHEM_MMFF94_ENERGY>
8.9599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17895460510090255093
10681291 71 18260830341735744265
10730089 88 18339373980519363966
11137873 295 17632305583184031106
12596599 1 18334292106226669980
13828863 39 13335608755652236910
13931106 250 11240006616212452235
13994607 96 16515413975281673905
14123260 362 17385721408862483090
14251745 187 18341891887874550492
14251757 17 18130510747491299222
15342168 16 16153421723435517703
15775835 57 18041827450888279593
17834072 14 16702013141925435954
19107657 9 16805320015786261794
20671657 1 18190445074333550755
20671657 53 15123500406762989994
21864079 5 15502371232012129310
235170 7 18128537257258074710
23557571 272 18120931965087940955
5161694 15 18060137626478125364
5262128 65 18193556889882602452
9882013 296 10809638020941119126

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.58
2.21
1.93
5.91
0.13
0.31
0.06
-4.43
-1.52
-0.24
0.64
-0.37
1.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.641

>  <PUBCHEM_SHAPE_VOLUME>
189

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
