5366352
  -OEChem-10091914153D

 32 31  0     1  0  0  0  0  0999 V2000
    0.2815    0.4733    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -0.2469   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    0.7678    0.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0592   -0.7511    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.0049    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -1.1311   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    2.0929   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.0347   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.3204   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.8146   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -1.0912   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    0.3623    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    0.8571    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.6934    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.5804    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.2217    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.9461    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -1.9381   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    1.9663   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    2.5357    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    2.8196    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976    0.9534   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.1317    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.4981   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.3100    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.5848   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.9082   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -2.0446   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -1.2012   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.2159    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.3833    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -0.0755   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366352

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
42
96
105
52
101
73
90
67
100
79
118
123
74
49
26
75
119
68
98
120
59
78
32
130
8
62
45
86
109
122
38
111
35
34
108
61
41
37
117
92
56
40
91
87
116
14
43
115
97
82
76
30
104
77
110
93
10
25
58
127
83
72
48
18
132
112
64
7
15
55
46
129
70
36
114
21
106
17
11
89
54
121
23
20
51
107
103
31
44
131
33
65
24
13
95
126
47
84
69
80
19
113
16
2
71
99
53
9
85
28
60
94
27
102
81
4
22
12
63
124
66
29
50
3
57
125
5
39
128
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
18 0.15
2 -0.56
24 0.15
3 0.56
4 0.28
5 0.14
6 -0.29
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0051E25000000001

> <PUBCHEM_MMFF94_ENERGY>
13.5732

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18333170566212662523
11458722 120 17988369169875941273
12815109 37 12247677162954326595
12932764 1 16950827206814956641
13549 16 18413387614085217166
17041 50 18335137613778424628
17834072 14 12895352196651338571
17834072 8 18342455907121925805
18186145 218 18187916313696012301
20211469 26 14117518739993602890
20528008 55 9151172052130216941
20645477 56 18188206636173659425
20645477 70 18201723951085622590
20653085 51 18335699498574448115
20671657 53 17489872652409800960
20742870 56 18410008832460172690
21119208 17 18131631179630350351
21501925 9 12463570694473145554
22485316 2 17346874568200480342
22854114 59 9007055764484704590
23402539 116 16630523991120048777
23503958 25 16660630869692814061
23557571 272 17173212384218455323
23559900 14 16916777514147715170
25 1 18041274391938533971
449060 50 11169913878995962578
57005193 9 11239993452048499429
58051976 100 18411135878902198663
581208 293 11023829500028526624
58999712 48 17775568624194548809
93112 12 18339076094098172550
9882013 296 8935000369211432884

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.12
1.49
1.02
0.4
0.54
0.01
-0.33
-2.19
0.7
-0.06
-0.26
-0.22
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.74

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$