18218182
-OEChem-09042101363D
36 35 0 1 0 0 0 0 0999 V2000
0.1862 2.4175 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.3895 -1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 3.1006 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 0.7125 1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 -0.1561 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -2.8758 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 1.0106 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 0.5129 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -0.9290 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 0.7402 -0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4374 -1.9062 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -1.4404 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -1.5651 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5143 -0.6535 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 2.1977 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.0695 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 0.2930 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.8680 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 1.1637 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -0.8882 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 0.5141 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 -0.3127 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -2.2676 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -1.4706 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0092 -2.7971 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -1.5854 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -2.4062 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -0.7450 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -1.6659 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 -1.0161 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -1.7693 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -3.1956 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -2.8098 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 3.3648 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 0.6455 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 1.9406 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18218182
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
81
246
195
82
131
54
223
214
270
265
207
65
108
162
90
217
141
232
160
258
57
155
63
279
111
204
69
13
177
245
96
122
120
255
240
171
221
38
252
201
215
266
230
179
188
61
164
235
52
184
62
11
261
53
197
66
182
257
85
9
167
56
31
260
219
48
137
169
254
226
21
208
132
256
212
77
51
241
190
39
158
43
278
173
211
277
15
58
99
199
27
91
121
140
67
16
143
274
276
151
102
93
49
106
156
110
19
206
119
2
135
243
263
116
128
98
222
250
233
7
180
136
103
194
192
198
18
239
157
227
28
165
117
238
115
86
236
32
33
220
224
187
210
87
196
138
150
273
125
130
20
269
242
170
153
218
209
251
113
272
228
118
23
134
42
267
112
47
275
202
68
17
37
76
185
271
166
249
147
175
159
94
259
89
163
107
203
191
205
262
71
149
174
10
178
280
26
80
114
144
84
100
29
268
142
78
64
146
83
109
104
126
231
264
36
5
161
124
34
183
148
234
225
50
213
88
92
70
253
97
12
189
59
79
139
6
123
181
45
75
152
46
14
186
24
35
229
73
129
168
22
101
40
44
176
55
237
72
8
172
200
248
105
30
60
145
1
41
25
216
193
133
95
3
127
247
244
74
154
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.36
13 0.33
14 0.57
15 0.66
16 0.06
17 0.57
2 -0.57
22 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.37
36 0.37
4 -0.57
5 -0.73
6 -0.99
7 -0.8
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 1 3 15 anion
3 9 11 12 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0115FCC600000004
> <PUBCHEM_MMFF94_ENERGY>
29.3158
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411138021895518578
11132069 177 18201151156602805130
12011746 2 18339922726625709326
12382932 28 18335428962758491443
12500047 106 17829048714871234644
12553582 1 18191611794253223707
12633257 1 18195528082355400666
13693222 15 18335423456351812123
14223421 5 18339645516683470422
14787075 74 17679871680430700818
15375462 6 18412825750837779566
16945 1 18260558809180705063
17834072 14 18333724741426266911
18380122 1 18343024363017756998
21501502 16 18268146465914947994
23388829 49 18341048626801519005
23419403 2 17606936641764840149
23557571 272 18341059522964860789
23559900 14 18264765454985819646
2748010 2 18270398265739104828
6049 1 18127702530163812550
81228 2 18190194394810383169
8809292 202 18050010995447787714
9882013 296 18130790096037224491
> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
6.18
2.88
1.16
1.64
1.14
-0.03
-1.2
1.01
-0.87
-0.33
-0.11
-0.26
0.72
> <PUBCHEM_SHAPE_SELFOVERLAP>
602.865
> <PUBCHEM_SHAPE_VOLUME>
187.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$