14427830
  -OEChem-09042105253D

 56 56  0     0  0  0  0  0  0999 V2000
   -0.9196   -0.0998   -2.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    0.0129    1.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.0697    1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    1.9614   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -3.1570    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -3.3518   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -1.9939    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -2.1602   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -1.8822    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.3300   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.7002    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -1.1464   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.1249   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    0.5985    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -1.1472    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    0.0057    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    1.0263   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.4511   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.0135   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    2.7525   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    2.5865   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -0.6095    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.8722    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    2.7046    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    1.7368    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    2.0509    2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -4.0862    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.0254    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -3.5332   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -4.2527    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.0652    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -2.1112   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -2.0158    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -1.2446   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.7725    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -2.8057    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -3.2378   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -2.5272   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -0.8498   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462   -0.6651    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.8547    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    1.1967   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    1.8605   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    3.1805    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    3.4703   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7260   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    2.2175   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -0.6016    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -1.6532    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320   -0.0627    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.2549    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    3.6889    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    2.3443   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.7157    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.3011    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    3.0510    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14427830

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
153
129
115
185
120
75
23
137
17
106
118
146
203
194
8
30
192
132
127
195
151
139
48
183
144
98
149
92
150
61
19
165
21
169
186
90
109
117
179
193
184
162
78
158
177
198
201
79
10
76
102
85
123
108
112
91
176
50
204
100
197
189
145
161
174
15
125
66
122
180
43
156
147
81
83
101
44
155
126
38
29
58
95
39
171
128
133
69
16
55
63
142
159
51
199
168
34
96
181
105
32
121
89
74
40
45
12
72
54
170
99
46
152
114
111
77
26
136
200
60
135
205
134
202
2
22
97
141
163
53
71
80
18
104
56
175
67
124
196
182
148
143
84
138
20
88
140
107
187
87
166
188
37
35
4
86
36
52
172
70
154
47
94
13
59
24
33
157
131
160
103
164
191
5
119
3
65
41
49
68
173
6
73
110
130
7
14
62
167
116
113
11
31
82
178
42
93
28
27
190
25
9
64
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.14
11 0.14
12 -0.12
13 0.09
14 -0.29
15 0.54
16 0.09
17 0.54
18 -0.29
19 -0.14
2 -0.36
20 0.28
21 -0.29
22 0.28
23 -0.29
24 0.28
25 -0.29
26 -0.3
3 -0.57
4 -0.57
41 0.15
42 0.15
43 0.15
46 0.45
47 0.15
51 0.15
54 0.15
55 0.15
56 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
6 12 13 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
26

> <PUBCHEM_CONFORMER_ID>
00DC26B600000001

> <PUBCHEM_MMFF94_ENERGY>
31.0675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18335138658246996021
12788726 201 17631754753940069360
12925494 130 18263355885464071461
12978246 48 18409725180050977130
14251757 17 18042111073353834852
14464042 87 18130794447250390088
14840074 17 17775001267377867562
151778 21 18263083382868772756
15403338 16 18411422795507079407
16760501 71 18410578396220547083
23419403 2 18261952947882387741
3459 110 18187651361369429547
445580 8 17775005687189385134
5081480 168 17558003757645407046

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
11.07
4.21
1.85
4.35
0.37
0.38
0.83
-2.25
3.84
-0.53
-2.12
-0.86
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.238

> <PUBCHEM_SHAPE_VOLUME>
301.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$