213016
-OEChem-04051715243D
48 49 0 0 0 0 0 0 0999 V2000
7.2452 0.8402 -0.0034 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2759 0.3908 -1.8909 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 2.1148 -0.7283 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -1.3089 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 2.4413 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 2.6208 1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 1.6121 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -1.2336 0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 1.3415 1.5601 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -1.5853 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 -0.4700 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -1.5008 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -0.9260 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -2.8334 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -0.0254 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -0.1483 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -0.5485 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -1.0574 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -1.5867 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 0.8727 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 -2.9390 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -1.7966 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 -0.6833 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 -1.4638 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 0.8103 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -0.9658 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 1.6911 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8137 3.2796 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 3.0578 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 -2.4310 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -0.6931 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 -3.7318 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 0.3911 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 0.3367 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -2.2058 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 -3.9107 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 -1.8789 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 -0.6001 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 -1.9775 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.1686 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -1.7106 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 0.0327 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 3.9974 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 2.6725 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 3.8303 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 2.3810 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 4.0556 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 3.1134 3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 27 2 0 0 0 0
8 18 2 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
15 25 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 26 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
213016
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
173
14
45
122
206
160
176
102
58
61
83
179
59
119
65
222
28
181
214
231
194
99
82
203
216
184
134
174
147
221
140
104
178
87
139
164
137
161
204
111
242
224
25
50
169
198
156
15
117
24
81
228
133
217
197
94
210
163
29
190
196
241
150
107
93
188
213
218
79
26
55
63
53
109
112
211
209
67
199
191
235
16
157
116
183
153
6
151
23
202
195
8
60
110
18
64
113
246
74
236
208
42
52
98
90
44
41
185
56
35
105
19
48
85
187
115
182
247
127
73
193
189
180
170
233
230
200
143
100
54
118
78
12
91
141
77
30
106
238
47
168
124
142
239
4
248
126
121
89
130
69
159
103
128
10
11
166
22
97
158
40
135
76
38
9
36
20
75
88
229
148
136
72
165
43
84
243
207
223
95
172
155
215
232
227
226
225
120
167
5
86
154
21
31
71
237
7
149
146
245
2
186
175
192
201
39
92
66
129
152
96
57
32
244
205
108
171
13
101
131
3
46
220
144
162
51
62
49
37
177
234
34
125
219
138
70
33
145
17
80
240
68
27
114
212
123
132
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.14
11 0.09
12 0.42
13 0.09
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.34
20 0.36
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 1.16
26 0.06
27 0.72
28 0.28
29 0.28
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.22
5 -0.43
6 -0.22
7 -0.57
8 -0.51
9 -0.51
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 10 11 14 17 21 22 rings
6 13 15 16 19 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0003401800000001
> <PUBCHEM_MMFF94_ENERGY>
78.6215
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373
> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18187075166021606442
10670039 82 18272939314984685208
10937287 8 17410783458580479465
11101153 10 18263082278482039380
11578080 2 17487642761161131967
12107183 9 17465078471998710394
12166972 35 17313382396220931743
12236239 1 17967524688165919691
12596602 18 17821723965923356386
13782708 43 17132124528632702814
14747281 78 15479890488653847361
15183329 4 18334297557373624446
15419008 47 17275101777533475955
15968369 153 16988547031222233153
17686467 74 18195235853134144842
17980427 23 18187369834984447999
20511986 3 17676751124544359415
21033648 29 16845564306058308986
21033650 10 18200335250450996378
21065198 48 18040708148336085626
23516275 100 17974845387472770852
23557571 272 17988932162652720655
23559900 14 18268981154623672945
249057 25 18335696127347166890
3552219 110 18338808905126830545
376196 1 16523266430067751565
397830 11 12974179544380660566
469060 322 18115042839866572891
497634 4 18342741810357793405
504579 68 18040433287677875310
5219985 9 18268423702804007343
57527585 21 17344896439724888501
7237137 82 18412257346296789931
> <PUBCHEM_SHAPE_MULTIPOLES>
541.55
16.3
3.46
2.03
22.65
1.86
0.77
0.5
-1.92
-6
0.1
-0.7
1.77
-2.8
> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.269
> <PUBCHEM_SHAPE_VOLUME>
306.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$