13105359
  -OEChem-09042104473D

 48 47  0     0  0  0  0  0  0999 V2000
   -2.2037   -1.4216    2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -2.6643    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.0454    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    2.0317    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    0.9356   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    2.1099    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.0335    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    3.0668    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -0.1378   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    2.7274   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.0881    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    1.3706   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.2126   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.9375   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    0.4073   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -2.0962   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.0228   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -2.0803    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.0530    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.3559    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    1.7096   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    3.0264    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    1.9293   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.6099   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    1.1095    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.4424    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.2906    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -1.0286    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    4.0832    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    3.0914    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.4762   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.8601   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    3.4704   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    2.8880   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -2.0802    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -0.7256    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    1.1678   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.6065   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -0.2407   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524   -1.8940   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.0629   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.9900   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.5889   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -3.0376   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.1284   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.8686    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -1.1061   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.4666    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13105359

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
51
11
109
43
34
98
25
10
83
5
84
9
23
52
106
66
12
78
69
81
22
97
111
19
41
58
103
60
33
30
6
48
113
104
28
49
31
4
85
89
92
108
38
53
95
2
87
102
42
29
21
27
112
8
94
59
65
105
63
115
40
74
110
16
44
55
90
76
20
37
80
47
17
88
100
114
36
45
79
46
57
14
32
13
61
18
75
99
101
96
71
39
73
7
56
107
35
26
68
24
93
64
15
3
72
77
67
86
54
62
70
91
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
12 -0.29
14 0.14
15 -0.29
17 0.06
18 0.66
2 -0.57
37 0.15
43 0.15
48 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 18 anion
4 14 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00C7F8CF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.3209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18116147775710950157
11273773 118 10159698011103754746
13941219 33 17632309934254914386
14251740 79 18335697226215020880
14251757 5 18335696101192448708
14251758 9 8646227921976813764
14251764 30 17461458080898593403
14461889 52 17917129643514140698
14931854 50 18266156380133755887
22956985 138 10081369901277837020
23428019 142 18040711451097605418
23466295 7 18334583481181670819
23559900 14 18058710477950978120
25122255 55 17775008926190838726
484985 159 18410578383662562955
5282940 2 17973711481128579290
57583515 52 18411978027557419644
621550 5 16809001318255438403

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.61
3.6
1.63
33.36
0.71
0.13
-7.38
-3.36
-4.86
0.75
-2.01
-0.71
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.897

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$