61157217
-OEChem-09042101423D
35 35 0 1 0 0 0 0 0999 V2000
2.5403 -0.0041 2.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 0.3029 -2.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 2.4075 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 3.1001 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3495 -1.2301 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 -1.6773 -0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 0.6092 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 -2.9087 0.7636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 -0.4961 -1.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2430 0.3947 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 -0.4210 1.0880 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1238 -1.8432 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 0.1675 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 1.3013 -0.6116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0682 0.3198 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -0.7390 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 2.3443 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -1.6278 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -0.7990 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 0.5481 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 1.3818 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.3291 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 -2.3128 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8038 -2.4674 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.5004 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 1.8626 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 0.4124 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 0.8759 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -0.1989 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.9233 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 -1.3574 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -0.2672 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 3.1061 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -3.2108 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 -3.6000 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
61157217
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
133
234
76
193
189
227
194
42
106
128
80
52
217
166
212
127
69
154
232
49
91
155
59
150
92
153
101
214
116
180
138
117
120
222
198
11
114
177
134
108
213
204
84
165
152
85
200
121
62
201
145
228
70
196
184
10
137
210
158
27
144
113
176
64
191
151
231
30
44
230
140
202
182
187
55
93
219
149
65
125
54
104
18
167
47
172
115
81
78
95
107
157
34
12
225
38
119
221
181
14
98
73
88
5
218
31
82
229
112
72
77
205
208
160
36
123
25
220
35
156
185
162
50
6
39
100
171
103
143
132
67
136
168
40
174
75
111
206
63
164
9
126
130
226
96
224
28
105
102
90
97
68
86
195
16
118
32
173
45
33
53
29
209
141
131
60
94
56
66
235
129
58
15
163
110
22
159
223
21
17
46
48
19
186
43
3
216
99
122
37
178
199
183
190
170
135
87
175
61
207
211
1
188
124
89
142
83
203
146
79
71
179
8
148
57
51
13
23
147
139
4
7
233
197
20
169
74
41
26
192
109
215
161
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 0.28
12 0.27
13 0.57
14 0.36
16 0.06
17 0.66
18 0.57
2 -0.57
25 0.36
27 0.37
3 -0.65
30 0.4
33 0.5
34 0.37
35 0.37
4 -0.57
5 -0.57
6 -0.9
7 -0.73
8 -0.8
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
3 3 4 17 anion
5 6 9 10 11 12 rings
> <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>
6
> <PUBCHEM_CONFORMER_ID>
03A52F6100000002
> <PUBCHEM_MMFF94_ENERGY>
30.6607
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.963
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130779015179849982
11578080 2 17750494299872739029
12500047 106 17977101262918911276
12506688 2 18263370359477075731
12553582 1 18267042694144078199
12633257 1 17774451459971839651
12824470 246 18040154037182357115
13764800 53 17630886010667379160
14178342 30 18191583060594706098
14787075 74 17976263761665971308
17834072 14 18337660984358275455
18219364 16 16343406320350329368
18981168 100 15266783191738362048
20369508 70 18122628512141561407
20626108 58 17387397154925629323
20671657 53 16878215437415724727
21069387 34 15285629972279471688
21250096 35 18336264656189071291
21452121 199 17897437518028087629
21524375 3 17121983496218357053
23419403 2 17828166047578991236
23503958 8 18264765459470840802
23532345 11 18266454317561862154
23557571 272 18272377442408717674
23559900 14 18340768126882514036
3797600 57 18339642364705093180
5902787 121 18266748067882327839
6049 1 17416980438862588532
621550 5 16268038118144337636
81228 2 18056503689383556809
> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
6.42
2.81
1.65
1.11
0.59
0.48
-4.25
-1.46
2.83
-1.15
-1.16
0.37
-0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
655.656
> <PUBCHEM_SHAPE_VOLUME>
190.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$