13894651
-OEChem-09042104063D
34 33 0 1 0 0 0 0 0999 V2000
-3.0584 1.7892 -0.1382 S 0 0 1 0 0 0 0 0 0 0 0 0
0.1154 -1.3278 1.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 -1.3169 -1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 1.0309 -1.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -1.5960 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 2.2408 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 1.6999 0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -0.6404 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -0.9374 0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -0.8391 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6417 -0.8823 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 -0.5972 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -0.6444 -0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8990 0.4316 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -0.9050 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 -1.2883 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 0.8078 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 2.9748 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -1.6488 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -1.9225 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.2504 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -1.2014 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3279 0.4594 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -1.2876 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 0.2518 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 0.7648 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 -0.2812 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9392 -0.8592 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.9055 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 3.9279 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 3.1177 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 2.6092 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 -1.6071 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 1.9733 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 16 2 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13894651
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
185
92
244
25
7
230
197
234
186
252
221
71
67
138
45
203
15
79
160
191
103
132
87
113
208
60
233
94
202
145
49
187
128
77
136
261
8
219
123
179
28
104
159
53
51
231
268
189
43
36
9
106
272
220
83
269
258
97
240
110
65
277
236
33
34
38
32
225
124
164
182
4
210
207
218
52
265
30
115
212
98
166
209
66
153
228
249
44
243
144
174
190
68
125
85
58
55
91
105
260
142
241
205
137
119
62
107
139
59
232
172
273
11
101
50
64
257
41
81
129
213
46
63
75
117
47
88
82
201
239
214
150
255
216
108
112
270
168
188
69
253
195
161
170
183
35
135
178
93
121
130
39
54
131
42
78
217
169
76
184
109
146
3
147
74
13
163
48
248
176
90
72
16
37
19
156
165
86
251
57
264
158
278
254
102
162
89
148
229
154
100
149
56
235
122
279
237
250
134
140
27
200
61
223
276
114
238
18
180
198
24
167
246
263
31
194
73
118
14
6
10
22
99
245
226
143
242
222
192
196
175
173
12
141
29
266
181
127
151
20
95
256
193
17
126
206
70
227
177
5
171
274
80
155
157
271
199
133
116
96
2
26
120
40
247
259
267
23
224
275
152
21
215
204
262
84
211
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.11
10 0.36
12 0.06
13 0.33
14 0.19
15 0.57
16 0.66
17 0.66
18 0.19
2 -0.57
27 0.37
28 0.36
29 0.36
3 -0.65
33 0.5
34 0.5
4 -0.65
5 -0.57
6 -0.5
7 -0.57
8 -0.73
9 -0.99
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 3 5 16 anion
3 4 7 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
00D403FB00000001
> <PUBCHEM_MMFF94_ENERGY>
19.916
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.944
> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18130507530450245402
12173636 292 18335989734910441715
12186901 62 17846779598737768743
12670546 177 17345757541743440108
12670546 56 18333725828068836562
14251751 93 18343581811297381303
14251764 38 18342452699088168496
15534591 1 18336551512812148923
17834072 32 18339646616279780089
18186145 218 17603588508799591906
18785283 64 17551246064765374907
19433438 15 18411421678915757250
20300324 65 18411698811638294595
20871999 31 18060133237295881475
21864079 5 18334304149509977560
22485316 2 10735878361492185962
22620623 9 17202459188213233805
22926399 37 17894905261329764999
23402539 116 18408880707744537426
235170 7 17346327011346830636
23557571 272 18060140924796685374
23559900 14 17916024543369294014
268830 7 17967813830064799152
312423 11 18260548896554785770
3268164 11 18202558497200317231
4175511 318 17917991642410989999
474 4 17821736022106909224
5104073 3 18261111859730609408
633830 44 18186810136469182970
7615 1 18188473688618548483
> <PUBCHEM_SHAPE_MULTIPOLES>
329.1
10.39
2.44
1.33
8.44
1.67
-0.2
2.26
-0.76
-2.89
0.02
-0.17
-0.2
-1.81
> <PUBCHEM_SHAPE_SELFOVERLAP>
626.151
> <PUBCHEM_SHAPE_VOLUME>
202
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$