124202090
-OEChem-09042101553D
45 48 0 1 0 0 0 0 0999 V2000
-2.6783 0.1614 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 1.0987 -1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2852 0.8216 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 2.0965 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 -1.8731 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 -3.1944 1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7021 -1.7493 2.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 1.3915 1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 1.5996 2.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5523 -1.0006 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 0.4793 -0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1632 1.6752 -0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7785 -0.7501 -0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7182 1.3031 0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3106 -0.9956 0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1808 -1.9863 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 0.7756 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 0.0986 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 1.2341 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 0.8903 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -0.0162 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -0.2051 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -0.3505 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 0.3055 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -0.9920 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 1.1446 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 0.0385 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6034 -1.2579 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -0.7429 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5221 0.2484 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 2.5142 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 -0.6264 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 2.1532 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -1.3704 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3267 1.6015 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 2.8955 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 -2.0096 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 1.8726 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 -0.3812 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 -0.9711 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 -3.8597 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -1.4202 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 0.4384 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -1.8697 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8248 -0.5645 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 16 2 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 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
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
124202090
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
249
242
282
107
175
181
294
33
182
3
188
54
132
145
273
114
245
272
174
159
260
263
150
19
287
207
23
276
197
221
103
256
171
193
229
87
235
156
299
213
284
290
160
306
227
94
250
293
183
44
252
267
169
172
217
89
226
157
40
239
295
34
120
288
210
179
184
85
269
158
251
241
82
105
303
5
186
190
110
147
206
59
152
106
268
136
71
163
254
15
28
292
204
140
298
67
200
138
253
146
237
70
261
92
51
304
27
88
236
125
307
302
66
216
47
177
202
35
48
280
137
225
74
212
95
223
291
39
24
205
73
301
218
189
42
270
4
231
112
78
75
165
185
233
93
194
131
151
238
285
69
180
281
228
116
274
248
257
6
99
8
173
144
21
77
247
199
283
20
234
43
17
222
255
134
259
214
262
141
100
243
80
45
266
16
68
130
49
122
258
166
244
121
90
127
167
240
296
149
118
123
192
62
7
53
209
279
91
196
208
79
22
286
109
117
308
58
86
203
264
32
38
14
102
164
72
215
211
36
162
61
115
31
113
83
57
133
277
129
219
153
178
246
230
124
232
170
155
64
76
1
305
168
148
63
278
50
29
84
297
37
135
139
161
96
56
289
275
41
101
126
201
12
18
187
55
60
143
98
271
46
142
128
25
104
119
191
13
81
154
10
176
30
9
108
195
224
65
111
52
265
11
220
26
97
198
300
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.56
15 0.34
16 0.66
17 0.08
19 -0.15
2 -0.36
20 0.08
21 -0.15
23 -0.15
24 0.09
25 -0.15
26 0.63
27 -0.15
28 -0.15
29 0.08
3 -0.68
35 0.4
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.5
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.68
6 -0.65
7 -0.57
8 -0.23
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 6 7 16 anion
6 1 11 12 13 14 15 rings
6 17 18 19 20 21 23 rings
6 22 24 25 27 28 29 rings
6 8 18 20 22 24 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
5
> <PUBCHEM_CONFORMER_ID>
07672C6A00000002
> <PUBCHEM_MMFF94_ENERGY>
99.5385
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.455
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17988347236121513016
10366900 7 18340486673022079853
10369192 42 17830171669391718996
11045977 3 18341890805337180364
11135926 11 14129057019938290608
11315181 36 18412266133773744277
11545043 162 18411142454370093162
11796584 16 18259990362059944226
12166972 35 16128362788070387801
12236239 1 16298108670331897308
12507557 5 16988563485415548613
12553582 1 15719390654995444756
12616971 3 15864080879305182422
12788726 201 16588578708567164092
12916748 109 12031788075946275476
13583140 156 18131351912214290262
13782708 43 18343867727297104662
13947920 75 17385443224289520800
14294032 229 17605266286962707213
14840074 17 16081085957034393339
14849402 71 14620214404805997506
14950920 106 17417544621124049027
15183329 4 16226040102926964759
15276724 80 13984930780510837903
15537594 2 15863789487016792232
15799311 1 18040999492968164906
15880784 105 17775281707542006887
16993438 75 16986887722278913048
17349148 13 17894911858536434991
17844677 252 17632859719870167240
19489759 90 18410572869045685765
20511986 3 16371000840913457020
20567600 75 18271808999561325364
21033648 29 17774705481655094576
21133410 52 15750910711585322998
21267235 1 17274823503340842412
21623969 137 17918276446462342838
21682296 61 17202215023264015414
21792961 116 18059585647042336030
22122407 14 16702028560573309665
23559900 14 18260548969332067476
3383291 50 18261675978285043219
351380 3 16515407360937072896
392239 28 15122948555696534759
4015057 19 18131058377455170505
4073 2 18412827988504951016
469060 322 12679187162980856007
508706 21 18334584554934836571
559249 180 17676209070118425391
59755656 215 18334853883585408311
602551 16 18186240649638600242
7495541 125 18410579509386963164
> <PUBCHEM_SHAPE_MULTIPOLES>
538.11
16.02
2.05
1.9
7.53
0.68
-0.49
3.75
-0.46
-2.29
-0.94
0.13
0.29
2.64
> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.067
> <PUBCHEM_SHAPE_VOLUME>
283.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$