181106
  -OEChem-10012103343D

 26 25  0     0  0  0  0  0  0999 V2000
    2.3267   -1.3721    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.5860    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.3208    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.2342    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.4961   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.6471    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -0.4009   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.1442    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.6657   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    0.0773   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    1.2055    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.2666   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.9852    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -0.9583   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.8740   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.9066    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    1.1181    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    1.1728   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    1.2766    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.2984   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026    0.2038   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.0708    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -1.0119   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    1.7455   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    0.6818   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -0.9997   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
233
104
192
230
7
140
165
227
232
5
123
134
62
219
216
28
228
174
225
9
220
42
218
183
19
45
56
214
87
223
75
190
29
71
231
38
226
44
13
186
8
136
3
37
206
93
43
194
60
224
36
97
162
85
221
80
12
167
157
145
116
68
69
33
217
30
126
143
32
121
208
31
148
229
175
119
170
61
202
133
180
63
179
114
211
23
129
25
91
99
100
166
34
181
40
138
89
10
210
161
54
185
24
73
142
26
64
155
164
47
17
95
15
115
189
110
222
159
2
81
197
130
14
156
67
122
21
205
203
18
92
52
22
182
125
111
177
83
79
50
160
137
101
178
200
131
46
58
109
88
193
132
77
195
144
207
124
146
187
215
147
66
135
20
201
65
151
149
196
4
27
16
171
82
184
209
94
53
176
106
6
55
70
150
118
120
213
105
11
128
163
39
102
78
117
173
168
141
103
112
108
48
172
96
199
154
59
158
139
72
57
107
204
127
41
49
74
86
35
51
113
169
212
84
153
76
191
98
90
198
152

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.3
24 0.15
25 0.15
26 0.15
6 0.06
8 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0002C37200000001

> <PUBCHEM_MMFF94_ENERGY>
3.7576

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334013895345579753
114248 4 18334012804761418777
12932764 1 16916489381306927072
14123238 8 18113899368615427957
14252887 29 17846790593500540774
14325111 11 18410575054830448921
17834072 33 18271524298958797077
17834076 25 18409730668328188788
18342897 14 17775005678615424185
20279233 1 17749116581822058531
20645477 70 18337952277356509158
20719005 15 18410855464428429824
20767249 13 18260546731848713177
22485316 2 18408601457450070763
23402539 116 12035446168717820371
23402655 69 18411695453121705333
366044 4 18259703414820086578
42788 4 18410856568372285389

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
10.89
0.93
0.61
4.82
0.12
0
0.28
-0.36
-0.26
0.01
0.02
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.238

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$