12217
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.9944   -1.1610   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.3661   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.6275    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.9628    0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.8210    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.8221   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.1686   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    0.1442    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.1739   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.2474    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -1.3094   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.7903    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.3177    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -1.9882    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.0023   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.5026    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.5135   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.1912   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.0476    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    0.5276   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    2.2087   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.7651    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.4571    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    0.9621    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    1.4558    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    2.1724    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 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>
12217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
269
115
203
264
14
176
221
71
218
31
210
208
11
284
12
265
224
116
52
219
132
164
121
2
109
239
79
65
137
175
105
228
120
161
278
215
252
49
270
242
250
9
46
114
166
72
280
4
74
232
282
59
15
178
251
108
276
60
82
226
279
126
258
150
129
93
256
7
193
199
130
271
168
213
192
26
135
275
125
76
201
254
33
143
119
216
3
197
225
204
6
73
41
61
139
249
237
194
286
181
124
244
170
229
172
281
107
185
36
63
222
167
83
238
5
21
266
104
179
205
17
230
97
195
274
142
223
136
38
233
189
202
183
160
235
122
84
43
90
56
155
187
273
101
240
128
131
99
234
40
247
89
103
27
245
162
96
10
64
44
171
285
211
32
209
141
263
196
86
37
177
127
29
248
53
51
145
57
95
81
25
69
110
20
118
22
85
191
184
241
30
253
70
227
35
8
154
18
272
200
212
206
257
28
207
75
91
144
117
87
268
214
182
231
246
156
149
243
277
106
23
134
174
148
13
58
55
123
140
45
169
283
163
77
42
47
259
186
66
262
112
50
98
158
159
24
62
113
34
39
267
48
94
173
180
157
68
138
151
152
67
147
153
100
217
236
16
88
255
261
102
188
54
220
146
78
19
92
198
133
80
190
111
260
165

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.28
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00002FB900000073

>  <PUBCHEM_MMFF94_ENERGY>
10.9938

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18273219681200613088
10857977 72 15719395014249983207
11031198 65 17346605140348728039
11127187 94 14117800253656726397
12186901 62 16559030502334031621
12932764 1 17749385927821966818
14123260 362 18201727266220113288
15775835 57 18413110567262129768
177051 138 11169909494267019544
18186145 218 18335138692057821982
20201158 50 11959739273901691644
20653085 51 16487252205313094483
20671657 53 11024114239533745346
20711983 171 17917711296847225844
20711985 344 12175082972555868754
20715346 28 17095518435820539223
20828058 19 8862942766610035098
22485316 2 7925908166782958579
22959321 28 17458062685775246188
3086196 2 14418136227366299109
3248919 1 18201143399960739022
93112 12 15123787400978274104
9882013 296 15285646537952559828

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.25
1.31
1.04
2.49
0.12
-0.15
4.07
0.65
0.29
0.09
-0.62
0.02
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.533

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
