21434157
 OpenBabel05082101323D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.7239   -0.1938    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.2753    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.0397   -0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6620   -0.1869   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.3263   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.5288    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.8401    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.9621   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.2340    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.7067    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.7254    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.9233   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8575   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.3283   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.0903   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.0302   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -0.7526    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -2.2180    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    0.3858    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.5434    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    1.7717   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.3327   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -3.0979    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.6150    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6173    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    2.2632   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    1.0934    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.4292    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -0.3552    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21434157

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 11 anion
4 3 4 6 7 hydrophobe
4 3 5 6 8 hydrophobe
5 3 4 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
01470F2D000000FD

>  <PUBCHEM_MMFF94_ENERGY>
24.9161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.04

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14893315130806138183
15076042 46 18189338055081731342
15775835 57 18270959042581830305
16945 1 17987214772444384198
18511873 20 18270392777071528690
20653085 51 17632297903734896644
207724 885 17894907421571421894
21922407 69 17389673199708023772
21930827 45 18193305007346346015
230 275 18266467499117589845
25610 171 18051414264447854267
305870 269 18118400644697191785
5084963 1 18335686261168795845

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.21
2.02
1.46
0.7
0.9
-0.24
-1.73
0.66
0.99
0.72
-0.38
0.06
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.646

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
