62143
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.3734   -1.1900   -0.9624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    0.4426    0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.7465    1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.8102   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.6826   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    1.2186    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.2482    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.5751   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.5337   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.7397    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.3179    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.4338    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -2.4389   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8289    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.4562    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.3312   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.3726   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    1.0175   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.6038   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.2076    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    2.2916    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62143

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.37
10 -0.15
11 -0.01
16 0.15
2 -0.28
20 0.15
21 0.15
3 -0.57
4 0.41
5 -0.04
6 0.06
7 0.65
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 2 5 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F2BF00000041

>  <PUBCHEM_MMFF94_ENERGY>
22.7764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15755425276090113458
12696612 119 18335985259522364014
12897270 3 18201728404412658069
12932764 1 17458351810183552223
15775835 57 18263086659543911924
16945 1 18267585710937741087
19973954 147 18271251516948297175
207724 885 18263083232423630266
21040471 1 18201999945103710630
21922407 69 17386850680392467002
22802520 49 17700722758868260318
230 275 18200872872739289975
23235685 24 18272650151494366284
23552423 10 18341055107986478247
241688 4 17476088925251054634
2748010 2 18272094863952537751
369184 2 17530960285306126787
430814 3 18042976565124771884
5084963 1 18059582330029954919

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
3.9
1.79
1.11
1.38
0.11
0.08
-1.02
0.05
-0.32
-0.34
-0.81
-0.01
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.903

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
