16061068
  -OEChem-09032123453D

 54 53  0     1  0  0  0  0  0999 V2000
   -4.2596    0.3651    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    2.3105   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.5506   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -0.4180    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.8089    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.4924    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    0.2477   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.5366    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -0.1159    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    0.8129   -0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2432    2.2709   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7669   -1.2199    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -0.1346   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    3.2405    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    0.9526   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.2706    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.4217   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    4.6760    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.9532   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -3.0096    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -2.6325   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908    0.5871   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.9122    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -1.7817    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.4904    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.4163   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    0.3411   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    1.2224    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.5817    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -2.5261    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    0.7906   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -1.0840   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.2363    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    2.6210   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -0.2577    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.0953   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    0.3313   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.2993   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    3.2116    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    2.9215    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.9084    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2454    1.0733   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -2.4350    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -1.3564   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    4.7622    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    5.0524   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    5.3224    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.2979   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -3.9504   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -3.7330    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -3.4893   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.5266    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.9628    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    1.3405   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 52  1  0  0  0  0
  2 11  1  0  0  0  0
  2 53  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  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 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061068

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.28
11 0.28
12 0.14
13 0.14
15 0.06
16 -0.29
17 -0.29
19 0.28
2 -0.68
20 -0.29
21 -0.29
22 0.66
3 -0.65
4 -0.57
43 0.15
44 0.15
50 0.15
51 0.15
52 0.4
53 0.4
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F5128C00000005

> <PUBCHEM_MMFF94_ENERGY>
15.2245

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18334292080546192556
10291535 26 18334017224346570467
10454371 7 18411984672030251028
10670039 82 18408595985376912067
10871710 139 18339350870038822301
11211813 163 18340487760260852274
12895837 130 18410295766267002817
13885169 127 18411417328731253246
14251764 75 17910116816049026553
15183329 4 17821999939896000730
155225 5 18339079268185421856
155225 6 17835805197331001129
17913733 40 14779540176104094200
195137 175 17604152627669504694
21236236 1 18408039632640989486
23198884 109 18409444812643598606
2838139 119 18409732872263863104
328310 18 17988931050213740129
328310 630 17386294310993653550
397830 11 10665236986218975070
44555599 121 17967818297437676180
445580 204 18335137600993704058
445580 37 18408888464597808006
5283173 99 18343578542848342354
531348 171 18343862216923005958
6327066 14 18263639568407049285

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
21.89
4.52
1.17
63.65
3.83
-0.02
11.97
-5.67
-11.45
0.6
-1.11
-0.48
-2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.52

> <PUBCHEM_SHAPE_VOLUME>
265.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$