439837
  -OEChem-09032121253D

 29 28  0     1  0  0  0  0  0999 V2000
    3.8708   -0.6192    0.0028 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.5672   -1.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    2.1324    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -1.1827   -1.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    0.4783    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.3554    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.3627    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -1.7134   -1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.3804    1.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -0.0595   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.0043   -0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0804    0.8998    0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2285   -0.3311   -0.2986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3965    1.2090    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.0478    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.0357    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.9437   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.4511    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    0.5746   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.9913    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -0.4240    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -0.4474    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.6643   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -0.0383   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    2.5136   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.9952   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -1.8144    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -2.4525   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -2.0434    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439837

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
69
58
97
217
115
62
206
223
157
3
216
214
107
26
71
218
117
76
137
32
59
219
159
96
185
39
11
151
207
8
132
179
12
4
209
6
154
181
133
21
221
146
213
24
43
18
184
7
222
149
15
140
171
210
19
99
48
40
180
31
147
103
167
203
105
79
177
5
110
27
143
112
104
89
73
86
16
92
136
175
101
34
121
172
178
176
162
37
158
198
63
66
202
124
208
67
160
84
111
200
224
191
134
163
129
74
29
128
116
50
52
119
33
17
196
98
190
53
205
183
126
70
47
155
90
148
102
109
114
201
9
25
130
169
138
150
123
100
56
108
46
85
91
2
192
182
36
220
13
139
113
22
145
93
60
80
55
38
164
188
142
187
20
173
141
35
152
193
135
87
174
78
54
83
51
166
189
65
88
156
42
211
61
94
170
153
225
41
75
77
64
23
197
168
14
161
30
28
144
82
215
72
45
68
122
81
195
165
57
10
194
106
95
120
212
131
127
204
125
186
44
199
118

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.34
13 0.28
14 0.45
15 0.28
16 0.34
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.68
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0006B61D00000001

> <PUBCHEM_MMFF94_ENERGY>
-9.1251

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.046

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18272933782787265822
11357001 24 18200881669244165609
11543360 7 16153713145297964478
12119455 92 10303819760913939264
12251169 10 14908175391069090777
12553582 1 18272086123467321478
13296908 3 18059572421935821206
14123255 352 10303810977858981746
14123260 362 8430312454651278899
14252887 29 18201722847247281322
15061688 2 12031524150796546123
15342168 16 8646219207055478063
19782 4 10231758855493285835
200 152 18259984872959429440
20112054 13 11600002154800440736
20281475 54 18059011808181001117
204376 136 9439406843503131721
20645477 56 8430309164685269977
20645477 70 18267006427334346311
20671657 53 17967816063020674405
20871999 31 17749103374713292101
21061003 4 18342735239089381569
21499 59 8069758377315834993
21503847 285 13686293591664565410
231179 274 9727641604853220032
23382010 3 12685093739149414621
23557571 272 16515678991669594837
328317 168 8430317913839529219
351380 3 18413390955512082506
4028521 119 11169916095230930602
5104073 3 18200029530889932298
548570 60 9727638293053938531
6430166 295 9439402424203089810
83771 10 18272933838257902081

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
9.36
1.84
1.23
4.21
0.68
-0.24
-5.74
0.75
-0.19
0.25
-0.72
-0.38
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.368

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$