12367058
-OEChem-09042104573D
33 33 0 1 0 0 0 0 0999 V2000
0.4680 -0.1228 1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 2.3029 -1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 2.4993 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 -0.3433 -0.7744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9283 -1.8286 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -2.4942 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 0.3628 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -1.7607 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 -0.1890 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 -0.2661 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 -0.1219 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -0.0006 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 0.0254 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 1.8298 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 0.1071 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 0.1205 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -2.3777 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -1.9178 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -2.5167 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 -3.5380 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 -2.0831 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -2.0444 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 0.7446 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 -1.0283 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 0.2922 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 0.9111 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 -0.8439 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 -0.8775 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 0.8847 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 -0.7572 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5347 0.1261 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 1.0149 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 3.2834 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12367058
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
256
220
222
124
234
192
248
113
152
243
238
8
170
211
174
210
49
96
194
176
135
73
219
255
257
7
55
159
215
163
39
217
249
212
155
189
241
156
186
94
226
233
37
85
205
31
225
148
13
201
129
247
67
6
136
221
190
122
182
25
23
130
22
175
223
36
206
35
84
232
77
100
47
142
75
102
149
154
95
137
237
125
229
11
41
101
140
246
244
53
88
70
141
71
218
204
258
208
168
146
78
207
195
144
143
44
38
214
58
10
200
34
106
104
57
43
231
46
40
235
196
111
87
191
86
254
178
32
128
185
80
2
91
169
66
177
199
147
239
110
63
52
183
172
198
64
114
203
193
230
127
228
132
59
90
134
33
253
259
45
171
240
209
17
167
145
97
112
188
93
26
164
173
79
42
224
158
81
4
50
157
14
187
108
181
138
150
12
216
260
119
51
131
227
133
245
151
5
117
120
115
92
160
9
60
197
61
65
3
126
69
153
68
179
139
28
18
236
72
166
103
213
250
251
118
252
180
165
89
242
121
109
21
116
161
62
20
15
184
107
82
98
74
24
105
99
29
162
123
83
54
30
27
202
16
19
76
48
56
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.29
11 0.06
14 0.71
2 -0.65
25 0.15
3 -0.57
33 0.5
4 0.2
7 -0.12
8 0.14
9 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
6 4 5 6 7 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00BCB4D200000001
> <PUBCHEM_MMFF94_ENERGY>
11.3081
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501
> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18059853991681504158
11357001 24 18408325505442600235
12403814 3 18200875187737179646
12423570 1 12545233824492916127
13024252 1 16370723738398121487
13167823 11 18334008385841925898
13296909 8 18333166163580878084
16945 1 18341066176122383863
1741750 31 18270681939981845952
200 152 17022896899939560458
20510252 161 18272093759945372281
20645477 56 18341896260309740588
20871998 184 18342744035071790175
21061003 4 17203331164688585002
21339142 126 18271804674186834550
21339142 149 18041003951064895466
21524375 3 18053934057404713629
21650355 55 18267022941225597399
2297311 6 18341346573273248022
2306618 200 18059862769898390266
23380061 127 18334009506379535690
23402539 116 18412538838617108263
23557571 272 18200890521398323564
23559900 14 18058449812623150486
23598294 1 18336818724007206450
2748010 2 17977127677394913303
4175511 318 18060419123198626678
4214541 1 18410855435191781850
5706482 22 18338510833552605207
573450 72 18261944185959355730
81228 2 18409456907476816571
> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.41
2.33
1
14.53
0.64
-0.04
-0.4
1.45
-3.12
-0.14
-0.06
0.04
0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
583.13
> <PUBCHEM_SHAPE_VOLUME>
169.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$