426
  -OEChem-05062412283D

 41 40  0     1  0  0  0  0  0999 V2000
   -1.0427   -1.3177   -2.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.9171   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.3393   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    3.2255    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.4517    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817   -0.8297   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.4669    0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.1554    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.9828    0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    1.2773    0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.0621   -0.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0445    1.1291    0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4034   -0.2708    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.1639    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.8938   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -0.1824    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -1.3612   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.1228   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.5200   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -1.1600    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    0.1192    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.6280   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.5940   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9272    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.6941    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.1102    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.8342    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    1.6290    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.2368   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -1.8571   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -0.6403    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.0203    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.8005    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   -1.6006   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.1546   -2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    3.8161   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -3.0769    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -0.8906    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -1.9192    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    1.2706    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298    2.1741    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
426

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
181
191
53
204
29
147
139
186
106
7
36
82
70
205
148
153
59
169
18
86
84
138
57
159
150
3
177
109
185
103
54
206
20
81
183
188
168
196
107
134
123
165
50
130
65
96
69
149
140
129
162
39
167
117
141
151
75
78
25
158
22
179
143
189
178
42
30
60
115
61
127
199
170
51
174
108
161
116
38
124
85
68
14
184
26
105
119
201
198
64
200
207
187
175
110
5
2
91
195
48
63
132
13
125
156
173
137
208
180
176
190
74
136
73
163
46
77
172
164
89
12
146
47
62
90
40
113
157
166
104
10
194
171
154
37
121
114
8
98
23
133
192
202
4
87
27
97
128
76
71
92
193
100
67
28
80
44
152
33
144
120
32
6
34
111
95
41
56
21
131
155
182
52
99
145
142
58
66
31
88
79
118
9
43
160
11
101
17
15
72
24
55
122
197
35
135
45
94
83
126
49
203
19
112
93
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.85
11 0.33
12 0.33
16 0.06
17 0.66
18 0.25
19 0.66
2 -0.65
20 0.66
21 0.55
26 0.36
3 -0.57
35 0.5
36 0.5
37 0.5
38 0.4
39 0.4
4 -0.57
40 0.4
41 0.4
5 -0.65
6 -0.57
7 -0.9
8 -0.7
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 9 donor
3 1 3 17 anion
3 2 4 19 anion
3 5 6 20 anion
4 8 9 10 21 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000001AA00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1716

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.281

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18270981054531516503
11595378 159 18260817190566613050
12403814 3 18343301470065436109
12596602 18 17676202490397294360
13583140 156 18263918852649381602
15099037 37 18337679620068456741
15183329 4 10159706763788369168
18927931 339 18187658976335453955
200 152 14779265328051144746
20600515 1 18127434404151186059
20645477 56 18060418011044910910
20645477 70 13334746730309758570
21202864 24 17489588999737277215
21304303 282 16879335724528461557
23402539 116 18260548917849903761
23557571 272 18196958594196291261
23559900 14 17982170011934818014
3009799 131 18187638116259234367
5104073 3 18270687454852048186
633830 44 17058659443308747404

> <PUBCHEM_SHAPE_MULTIPOLES>
377.03
11.96
2.75
1.3
20.62
1.68
-0.27
-1.65
4.83
-2.74
-0.52
-0.89
-0.1
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.918

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$