22394751
  -OEChem-09042105093D

 26 25  0     0  0  0  0  0  0999 V2000
    3.7102   -0.0472    0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.1141    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -0.3906   -1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0811   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.0231    2.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.1211   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.9096    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.2791    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -0.9348   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -1.3191   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.4371   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    2.1645   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.3261    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -2.1301   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.0456   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.9795    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.8210    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.1950    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.8081    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.0119   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.9153    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -3.0016   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -2.4971   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -1.5296   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.2660    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    3.7004    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22394751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
137
134
118
122
108
52
138
59
72
71
166
20
120
146
140
95
54
112
141
27
133
150
61
160
28
88
26
107
110
114
124
16
142
102
155
17
164
50
47
139
66
168
91
62
92
69
136
169
86
15
58
145
11
170
106
7
149
135
76
152
75
21
70
60
117
36
81
125
94
127
6
156
4
147
29
159
38
18
162
90
157
46
116
151
25
167
2
56
131
132
23
63
111
19
101
100
98
161
165
163
80
144
89
97
67
77
39
10
128
154
48
32
119
115
42
148
121
143
103
37
57
99
85
83
109
33
153
65
126
84
74
9
43
35
24
64
158
45
40
87
22
53
104
12
34
129
113
93
13
49
96
79
78
171
73
14
5
105
123
44
31
82
8
41
3
68
51
30
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.29
11 0.66
12 0.66
13 0.5
14 0.14
2 -0.65
20 0.15
21 0.06
25 0.5
26 0.5
3 -0.57
4 -0.57
5 -0.57
6 0.14
7 0.06
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 11 anion
3 2 4 12 anion
4 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0155B77F00000001

> <PUBCHEM_MMFF94_ENERGY>
18.231

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.79

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17329147966506082492
12423570 1 12412980287573123604
13380536 167 17467315995362117683
14617773 55 18043508548005487763
14817 1 9317654605181225219
15906896 17 18191881036693206827
16945 1 18269825433092399957
19837323 101 18056470651935752005
20361792 2 18269566107151570438
20671657 53 18127402569584972279
20711985 344 18410855438795880154
21524375 3 17758964722799178956
2306618 200 17846495898925859546
23419403 2 17615920751175437244
23526113 38 17534887886700833443
23557571 272 18272364300309880644
53812653 217 18269000790707981694
68419 9 17683209531254745931
7364860 26 17550938630573550935
76951 1 17390466965762708771
81228 2 18408326566304803616

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
4.15
2.72
1.56
3.06
3.06
0.56
-2.83
-1.26
-1.82
-0.19
-0.56
-0.47
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.018

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$