5283208
  -OEChem-06042102453D

 59 58  0     1  0  0  0  0  0999 V2000
    3.1433    2.8338    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    0.9514    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -3.2301   -1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.0389    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -1.9267    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    1.8909    1.4495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4929    0.6269    1.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1199    1.7249    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    2.4051   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.2021   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    3.4097   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.8762    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.2138   -2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    3.6280    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -0.0746   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -2.1292   -1.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0006   -1.3578   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.6356   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.0313   -4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.1903    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -3.5791   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -2.2334    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -3.3802    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.0324    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.0637    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.3249    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.0601    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.8431    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.4961    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.4362   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.7430   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.8339   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.1662   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    4.3800   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    3.1243   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    3.0988    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.5703   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.2425   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    4.4315    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.4965   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -1.4646   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -3.1884   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.7729   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.9149    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.2675    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -2.1706   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    0.6458   -4.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.3199   -4.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    1.9799   -4.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.6789    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -4.4796   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.1582    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.2655    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    1.3859    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -4.1297    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.0059   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.1098    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -3.6357   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    0.0520    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 50  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  1  0  0  0  0
  3 58  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283208

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
108
79
119
42
50
95
29
57
110
85
63
33
53
4
74
44
43
94
12
106
20
8
97
34
13
125
26
27
93
72
123
54
124
78
45
68
104
122
113
109
21
16
91
2
84
117
99
111
83
60
17
115
89
80
87
86
82
40
58
90
96
77
51
102
61
55
103
56
67
105
81
38
24
30
39
14
69
112
31
18
116
64
101
107
7
100
88
22
32
49
114
65
76
36
66
47
3
5
126
25
35
73
120
10
118
46
75
70
52
121
92
37
15
23
9
59
48
62
98
6
71
19
41
28
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
11 0.14
12 -0.29
14 -0.29
15 -0.29
16 0.42
17 -0.29
18 0.14
2 -0.68
20 0.14
21 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.68
36 0.15
39 0.15
4 -0.65
40 0.15
44 0.15
5 -0.57
50 0.4
51 0.15
54 0.4
55 0.15
58 0.4
59 0.5
6 0.28
7 0.42
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 22 23 24 hydrophobe
5 9 10 11 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D8800000001

> <PUBCHEM_MMFF94_ENERGY>
19.1189

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.965

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17267816190561372249
12156800 1 16691106995483847053
12539745 222 17823146631808731574
12539773 59 15955831083210907899
13075007 39 17900852592702173995
13402501 40 18409721859614015433
14279260 333 16684863792236853478
15324115 91 16595594525419414765
17921350 177 18117248511066886496
19319366 153 16319221161901504601
20587220 17 17489592217142587929
20764821 26 18341036484770652894
238 59 17982413136536100318
3493558 16 17693931200414973175
437795 51 18120079599644422797
4409770 3 18266439049591486968
463206 1 17045422264224640800
5283178 26 18266737076897584449

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
8.12
5.65
3.42
0.75
0.06
-3.11
1.87
2.51
-1.06
0.03
5.24
-0.71
5.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.341

> <PUBCHEM_SHAPE_VOLUME>
297

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
