16428168
  -OEChem-05052416133D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.0046    0.0407   -2.4458 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -2.5346   -1.7795 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.8631    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.9411    2.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.8586    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -0.9078   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.7850    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -0.4324   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.8370   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.0309    0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -1.6580    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -2.7376    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.3678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.1864    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.9913   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.1848   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.5483    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    2.1442   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -1.4642   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -1.1711    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    2.9267   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -0.9889   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.6049   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -0.6959    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    2.8463    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    3.8090    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    4.3976    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1063   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -1.0132    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -2.1132    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -3.3384    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -3.4341    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -2.2815   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    2.5479   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -1.7633   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.2131    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.4156    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.1861   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    4.0435    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    5.1728    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.2157   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    1.1157    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 41  1  0  0  0  0
  7 28  1  0  0  0  0
  7 42  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16428168

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.24
10 -0.55
11 0.3
12 0.06
13 0.62
14 0.57
15 0.12
16 0.58
17 0.12
18 -0.11
19 -0.15
2 -0.38
20 -0.15
21 0.09
22 0.08
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.01
28 0.63
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.45
42 0.5
5 -0.28
6 -0.53
7 -0.65
8 -0.57
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 28 anion
5 1 9 13 15 16 rings
5 5 21 25 26 27 rings
6 17 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
17

> <PUBCHEM_CONFORMER_ID>
00FAAC8800000001

> <PUBCHEM_MMFF94_ENERGY>
68.3857

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17976546005816296657
10498660 4 18340477855628327252
11640471 11 17610610926056454165
12128747 34 18051658142141226330
12156800 1 15363264383492915567
12788726 201 18266451015054239121
13149001 5 18116988004363523595
13402501 40 18045492281740916320
14123250 116 17979350859092906048
14787075 74 18334850671255521108
17357779 13 18272089426550243378
19319366 153 17753029624295697615
20642791 35 18265026151591026837
21344244 246 17550371273936367183
22182313 1 17317871810025166075
23419403 2 17900545885024687259
23557571 272 18411144602022390182
3298306 158 17687744260995566420
35225 105 17837516075602823817
4112364 45 12183167647912905055
469060 322 18059850726879300855
5312544 6 17256521925463827861
6287921 2 17487884829622744284

> <PUBCHEM_SHAPE_MULTIPOLES>
538.75
8.47
4.67
2.21
9.43
6.77
-0.18
-5.14
-3.82
-2.74
1.87
-0.82
-1.08
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1147.088

> <PUBCHEM_SHAPE_VOLUME>
301.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$