53310591
-OEChem-09042108483D
35 35 0 0 0 0 0 0 0999 V2000
2.1876 -0.3394 -1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -0.3614 1.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -0.8317 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8298 -0.7087 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 -1.9774 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 0.4555 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -2.1186 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 0.5994 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6499 -0.9211 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 1.7341 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 0.6906 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 0.6736 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 1.5310 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 1.5741 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.1160 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5391 -1.0038 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -0.5573 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 -1.6435 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -1.8206 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.9206 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 1.3874 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 0.2940 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -2.9918 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -2.3131 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5524 -0.3351 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 0.7873 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 1.5589 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2653 2.6896 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7649 1.8198 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3535 0.9317 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 2.0000 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 2.3259 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 2.6067 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 1.2937 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 1.5378 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53310591
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
244
206
47
154
10
249
86
195
111
190
113
250
232
238
122
245
33
127
166
80
89
251
8
5
12
65
131
168
67
231
7
155
97
100
62
248
161
163
28
58
235
79
94
66
120
233
114
107
22
56
132
15
133
243
2
31
105
139
98
44
173
240
158
78
72
226
4
63
88
41
70
118
247
172
103
193
119
36
30
213
49
17
230
29
74
151
55
3
246
145
189
84
153
229
37
24
178
185
9
13
194
11
215
50
241
143
160
125
53
68
121
71
174
27
142
43
175
236
177
110
39
159
167
18
21
180
116
136
20
227
209
75
57
171
115
14
156
170
76
137
192
203
134
77
16
129
23
87
234
144
216
95
82
69
202
96
85
183
179
196
214
73
42
92
237
109
200
38
212
181
219
6
52
186
90
101
149
51
130
187
32
221
61
59
124
81
242
112
188
64
199
217
169
162
34
176
60
102
83
165
99
191
26
225
123
228
46
48
204
150
182
198
25
210
128
135
152
197
93
184
220
104
138
91
222
164
45
35
205
54
19
106
223
208
148
117
224
140
239
211
201
146
147
108
218
141
126
157
207
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
11 -0.04
12 0.05
13 0.18
14 0.18
2 -0.57
7 0.18
9 0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
5 1 2 9 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
032D747F00000001
> <PUBCHEM_MMFF94_ENERGY>
-0.3618
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18202002148838619673
11543360 7 15913041058358551989
122479 349 18333734645521001507
12363563 72 9439409038125762455
12633257 1 16733255828757218105
12824470 246 9367079838967310023
12892183 10 14562802257703388639
13255334 9 10158822803864132269
1420 369 7997965787239673137
14251710 61 8070031094801195739
14251740 57 12252195043374895793
14252887 29 11386367045270336934
14528608 73 18202557355482951429
14576447 43 11815902270983964136
14774955 27 18187365433101872685
15342168 16 18333454235954214743
15342816 4 10952054454798680802
15885798 251 8574712412598148903
17834072 32 18262525912845364661
1798214 20 11600005440471488613
1798214 55 18412261752986028601
18186145 218 17560250226697548482
19107657 9 18335138734369211215
193927 3 8790881921877956525
19782 4 18340759412409714011
20403669 9 9439402432883091393
20645477 70 15841004367736745022
20671657 53 10735875058804902911
20767249 442 18412543215014507875
20871998 22 10809335637795053994
212847 35 18411138017600174416
23402655 69 17346882264481084001
23590187 173 18410573959803692549
270888 7 18261960742362475805
3060560 45 16988844955970536102
43658 37 18201712964427235019
44154327 71 18259990374617642893
449060 62 18409170978666512375
474 4 18260833674719705247
76465 3 10735884936939085373
7808743 9 18189625014847892812
94968 8 9655571933061287595
960060 61 13614235984535799041
> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
10.44
2.08
1.27
15.35
0.45
0.09
-8.4
-0.29
-0.02
-0.03
-1.83
-0.61
0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
538.764
> <PUBCHEM_SHAPE_VOLUME>
169.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$