20838880
 OpenBabel05082101323D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.1873    0.3491   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.9108   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.2688    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    1.3841    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    1.3516   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -0.0946    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.7440   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.6464    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.8836    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.5622    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.1405    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.4069    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.3705    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    2.3374   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    1.9693   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.9374    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    0.5158    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    0.8831   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    0.1603   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -1.2446    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -1.2883   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -1.5450   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -0.7556    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -1.7670    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20838880

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
184
228
130
198
47
254
64
118
142
280
236
37
248
97
85
251
244
110
87
273
41
129
288
292
18
73
59
45
166
242
208
257
199
126
105
78
26
93
20
247
119
234
77
48
145
134
67
171
258
117
7
261
180
275
62
259
99
285
69
210
101
169
43
66
42
239
79
72
290
56
193
227
80
160
213
182
76
204
60
181
212
92
225
241
23
131
19
201
164
61
237
3
286
74
282
81
136
39
246
223
196
28
144
6
141
194
278
226
25
113
155
203
216
289
209
109
264
165
75
173
172
12
230
54
33
122
161
262
123
111
38
260
250
127
232
104
29
139
277
245
268
284
71
107
49
162
95
168
167
267
68
270
222
40
185
36
263
108
114
229
243
30
21
14
233
148
163
183
82
158
65
221
170
86
192
147
51
189
156
98
197
149
84
255
202
211
52
187
190
121
153
115
128
2
205
151
188
159
191
116
287
100
133
44
231
137
11
103
143
120
34
176
240
279
55
57
218
70
35
152
27
138
214
88
83
112
281
22
253
58
256
50
238
102
272
178
4
215
106
283
252
269
10
274
94
195
179
186
132
53
220
31
174
91
63
200
9
5
271
207
177
96
224
276
16
140
89
15
24
217
235
135
291
8
206
175
32
249
150
17
146
46
125
13
90
124
219
266
154
265

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.45
15 0.15
18 0.15
2 -0.57
24 0.06
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
013DF9E0000000B8

>  <PUBCHEM_MMFF94_ENERGY>
17.1168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18408603647609130659
12897270 3 18260548883458666429
14251717 144 18340480158137102991
15757776 16 18334570257040942539
15775835 57 18341053024647556943
17990270 104 18265613191087635155
18185500 45 17836641925240686580
20201158 50 18334574590678703555
20645477 70 18341606023763153447
20651381 6 17836080070303550150
20711978 78 18200866292880969861
20711985 344 17169259352523147709
23552423 10 18114747018897427997
5084963 1 17895195467700486772
528862 383 18337383932833843649
581208 293 18339635767302796241
66348 1 18266457796475147155

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.41
1.89
0.81
3.18
0.36
0.02
0.99
0.14
-0.72
0
0.03
-0.1
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.029

>  <PUBCHEM_SHAPE_VOLUME>
122.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
