16205756
 OpenBabel05082101323D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.0675   -0.5274    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.3512    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.2719   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -1.6721    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.3478   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -2.4772   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -0.5674    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.2527    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.3685   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.4307    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    1.2717    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.6505   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    1.4706    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    1.0047    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.4656   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    2.8983   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.0689    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -2.4999   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.6358   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.8036   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.1402   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -3.0611    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -2.2199   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -3.1550   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    0.1086    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -1.0054   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    1.9105    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    0.8041   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.2637    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.6594    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.7807   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    3.2963   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    2.9843   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    3.5201    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16205756

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
59
44
58
38
82
19
66
33
62
43
79
45
14
68
64
75
24
31
93
12
70
55
13
37
49
41
27
74
39
63
8
35
71
46
78
76
89
28
56
91
40
32
61
83
65
50
81
48
15
85
94
6
5
18
36
47
17
25
90
10
42
16
88
67
92
96
34
29
4
51
57
95
3
30
21
2
87
54
60
86
22
26
9
53
80
73
72
23
69
77
11
7
84
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.71
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.29
16 0.14
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
4 0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe
6 7 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F747BC0000003B

>  <PUBCHEM_MMFF94_ENERGY>
58.9411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343021141798027513
11640471 11 18341891900532670493
12162725 195 18201149967002365603
12173636 292 18053661666558056406
12633257 1 17967801722425261616
12788726 201 17908970346895210094
12824470 246 7853565816766883157
13134695 92 17903358108707627710
13583140 156 17749388131345847075
13618510 140 18413109484798495800
13705890 14 13254793547187819738
14123255 52 18265614471499962548
14123260 362 18272092720637431705
14178342 30 14851601098451824921
14250199 8 18198910201818769527
14251764 38 18118959188236766389
14415576 193 18341890762266149198
14787075 74 18340203107256425067
15239191 94 9367345950719343245
15342168 16 18411144615134573933
15775835 57 18411982485343147553
1741750 31 18268709601026625712
17834072 32 18410016558679570417
18186145 218 18412266099234540726
18981168 100 18194997151441225167
19107657 9 18272937119718580369
192875 21 18129365051721642801
20361792 2 9151167641220007035
21475661 188 17754171982211835365
21524375 3 18342166791372268426
21713013 43 14117796938253509077
21864079 5 18341343209876485881
2255824 54 18198908002474462407
231179 274 18260267447600846052
23526113 38 12895063059400464990
23559900 14 17915733193888405423
27216 239 18041565870200051617
44154327 71 18411706473644296625
474 4 18411135810013338571
5262128 65 15267063695857415520
57096353 35 17703211976100366093
5902787 121 11530480034428432090
633830 44 18272661129388564196
8199 26 18337955709214564236
9971528 1 18129091231036198802

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.52
2.46
1.26
0.15
0.32
-0.08
5.59
-0.28
2.27
-0.37
-0.45
0.12
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.526

>  <PUBCHEM_SHAPE_VOLUME>
184.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
