16872
  -OEChem-09042108443D

 32 31  0     0  0  0  0  0  0999 V2000
    1.2294   -0.2504    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    1.5023   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.4057   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.3863    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -0.3395    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    0.3495   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.4994   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -0.5505    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -0.4460    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.3736   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -1.4072   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.2494    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.3584    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    0.6517   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.3481   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -0.6145    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.2853   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -0.6127    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    1.3277    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5302   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.7533   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    1.4239    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.1973    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    0.0955   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -1.4207   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -0.6116    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -2.1008   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -0.7879   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.9966   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -0.4183    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.8829    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    0.9041    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 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>
16872

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
113
40
108
71
121
79
56
104
78
132
18
115
74
116
3
44
58
30
81
10
34
152
86
36
59
14
66
129
60
82
93
157
77
47
67
65
69
138
150
107
153
90
19
109
6
11
148
105
51
146
99
160
145
55
103
75
57
123
111
21
9
102
54
118
52
110
119
80
96
95
85
94
26
72
106
147
37
141
49
53
133
68
131
155
12
139
4
135
28
70
100
31
120
17
84
62
50
156
122
32
45
46
101
134
2
29
158
87
89
151
137
88
13
125
25
130
136
39
143
140
16
27
33
22
112
114
42
23
149
144
97
92
20
63
154
5
64
124
48
24
35
159
7
43
128
127
15
38
8
117
76
91
83
142
61
41
73
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
7 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 8 11 12 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000041E800000001

> <PUBCHEM_MMFF94_ENERGY>
4.4157

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13533116 47 17060341782062413830
14123238 8 13830130594375920841
1420 363 17821734944734834443
14251718 22 11891343058221824001
14252887 29 18412827958915050490
15242439 84 17603305955764627155
17834072 33 18336828684247355591
17834076 25 12391513096060979489
20645477 70 18412829053657288694
20719005 15 18260266352431534849
220451 1 17203892976633947847
22485316 2 17703785933564499303
23402539 116 17917705799953829245
42 15 17847062155624160390
42788 4 18409728461137011345
522135 26 14129058110543231664
5374978 207 15697998522389755570
57483677 66 18342736317337455351

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
13.55
1.05
0.77
13.24
0.05
0
1.96
1.14
-0.99
-0.21
-0.49
0.03
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.516

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$