445070
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
   -2.0265   -2.9079    1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    1.8624   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    2.2884    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.9465    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    1.7807    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    0.5789   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    2.1419   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.3438   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    1.8498    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.6549   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -1.7404   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.1286   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.7036    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.1446    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9437   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -1.8259    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    1.9594   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    2.7255   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.7548    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    3.3500    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    1.8622    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    2.4286   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.6585   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.5334    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    2.2716   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    2.3465    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    2.3415    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.8047    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6531   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -0.9181   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.6780   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.4961   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -0.4872    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -2.3179   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5006   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -3.2286    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -2.7596   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -3.7929   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -2.8084    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.7268    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -1.0957    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -2.6271    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445070

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
20
121
210
200
304
93
152
314
168
201
159
138
298
173
194
45
297
273
147
57
319
86
139
191
284
202
296
214
272
290
301
8
253
239
190
213
59
266
81
308
70
90
221
243
145
252
38
175
234
307
271
310
177
268
14
107
88
244
162
49
135
140
101
142
306
216
265
269
10
312
257
248
317
55
185
199
171
282
309
64
209
120
180
92
250
238
136
320
4
208
52
211
28
124
165
230
54
232
259
280
22
305
258
277
186
187
275
302
6
164
195
192
157
204
41
283
155
227
207
105
196
128
60
114
289
193
286
167
264
287
149
13
256
144
160
226
137
11
73
176
156
112
169
96
2
154
235
117
241
43
189
65
267
281
127
228
206
220
183
300
205
182
224
247
148
3
184
274
141
97
78
130
109
108
23
203
129
245
292
66
40
87
12
56
7
99
37
318
174
288
262
166
82
233
236
254
197
74
83
125
240
229
113
278
242
299
69
115
100
71
150
33
291
212
35
313
321
68
222
62
231
50
215
98
80
16
9
131
95
111
85
132
72
91
75
163
67
260
316
24
123
36
76
77
5
276
84
255
170
237
32
118
61
116
102
217
293
161
143
119
63
15
19
303
30
251
94
89
39
218
198
31
172
134
122
179
106
315
158
270
47
46
110
53
44
225
126
26
223
263
146
151
48
17
261
51
1
188
58
246
103
181
294
42
133
178
295
279
104
21
219
249
79
153
25
27
285
311
18
34
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006CA8E000000D2

>  <PUBCHEM_MMFF94_ENERGY>
20.1147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

>  <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18267870484354623476
12592029 89 17545898031418017409
12596599 1 17056423320052288095
14178342 30 18339642364156850689
1420 336 18050855411698385643
14251705 54 18120945154868884947
14251711 518 18271802492374999398
14251745 187 18266746959601417592
17977361 122 17686896116312220914
20600515 1 18120926214506494274
20905425 154 18339647857414324918
21160774 45 17546444939098323589
232386 152 18198340646263838388
23419403 2 17330775411620088940
238 59 17980173594706926959
2748010 2 18196086874653852269
5282274 181 16392978180040756683
6443956 14 17616261720608765811
81228 2 17694225469723828354

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.17
3.83
1.39
0.4
1.44
0.02
0.86
-0.73
-0.16
0.91
0.03
0.05
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.747

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
