6132
  -OEChem-06042102323D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.1507    0.9273    0.8617 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9672   -1.3244   -0.8463 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.4816    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    3.9203   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.8903   -1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.5731    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.5355    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.3257   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    1.9932   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    0.5753    2.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.1233    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -2.4273   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -0.6514   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.3837    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -2.4978    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -4.5046    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    2.9478   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0581    1.6606   -1.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4134    2.5203    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2429    1.0509    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9143    1.9466   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0701    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.1146    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.3994    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -3.1296    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    3.3904   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.0304   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    3.3286    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    1.4125    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    1.0790   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.7103   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    3.5873    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    1.0318   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.5084    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -2.9411    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    2.7950    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -5.0237    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -5.0438    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -2.7411    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -3.1116   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  2  0  0  0  0
  9 36  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6132

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
199
118
72
60
113
262
183
246
109
210
190
141
154
87
260
156
39
127
32
192
49
170
125
172
46
61
241
163
65
222
235
151
207
37
164
193
48
182
174
234
99
152
135
91
27
11
89
142
76
114
212
45
147
263
83
112
242
97
247
140
237
30
138
10
251
128
71
149
233
96
188
220
217
40
228
155
78
9
51
66
239
165
261
187
54
206
100
250
43
29
240
230
232
85
171
177
107
158
215
216
115
225
236
33
25
94
245
81
44
191
167
35
131
211
123
203
196
137
121
180
18
248
129
36
197
57
227
218
200
14
124
117
52
86
64
243
226
47
202
22
106
12
93
119
145
6
101
105
82
254
195
98
70
53
209
31
28
139
79
134
181
122
130
194
68
80
214
231
150
213
56
162
189
257
173
15
221
153
146
38
42
126
16
69
17
102
104
168
110
63
95
136
256
84
50
252
59
244
144
55
161
67
103
5
111
176
26
219
7
116
224
223
92
75
179
34
159
143
148
58
169
258
160
201
185
13
77
238
8
90
41
184
73
205
175
2
20
62
253
23
24
178
108
19
132
259
229
255
3
186
166
249
74
120
208
198
88
157
133
21
4
204

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 -0.47
15 -0.66
16 -0.85
17 0.28
18 0.28
19 0.28
2 1.51
20 0.58
21 0.28
22 -0.04
23 0.84
24 -0.14
25 0.49
3 -0.56
32 0.4
33 0.4
34 0.15
35 0.15
36 0.5
37 0.4
38 0.4
39 0.5
4 -0.68
40 0.5
5 -0.68
6 -0.55
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 donor
1 16 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
4 2 11 12 13 anion
5 3 17 18 19 20 rings
6 14 15 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000017F400000001

> <PUBCHEM_MMFF94_ENERGY>
11.933

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.309

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17116351222123974558
11069576 57 18199446900916670119
12553582 1 18337115548996748026
12596599 1 17988092079813010655
12788726 201 17560533884524922129
13004483 165 17758391872872105824
13257819 101 15214445523966397788
14117953 113 17621596108423051221
14251757 17 17826480346509614895
14790565 3 18337116786644109660
15537594 2 18268167382337205051
20645477 70 18187359986877879041
20775530 9 18266739069541104211
21634736 98 18412825819393641558
235170 7 17605539154291303279
23559900 14 18337657685981654019
238 59 18190183575281070299
46194498 28 17749382681158780389
463206 1 18336831883554879531

> <PUBCHEM_SHAPE_MULTIPOLES>
442.68
8.69
4.84
1.28
8.29
1.48
-0.11
3.88
-1.08
-3.67
-0.45
1.19
-0.25
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.896

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
