1713001
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.0648   -0.6300   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.9750   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    1.5022    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.5558   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.4954   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    1.6969    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.4124    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -1.1715   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    1.7715    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.9643    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.2277   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.5474    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.3260    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    1.1138    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.3559   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.3867   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.8346   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.9545   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    2.4470   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.2637   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    2.0664    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.4828    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.7357    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.9738   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.5496    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.8628    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    2.1082    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -3.6395    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.2351    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.3676   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.6226    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.3393    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -3.3256    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    2.1628    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    0.9110    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.9088   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  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
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1713001

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.14
14 0.06
2 0.14
21 0.15
24 0.15
3 -0.28
4 0.14
5 0.14
6 -0.29
7 0.06
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
001A23690000012A

>  <PUBCHEM_MMFF94_ENERGY>
29.234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18340776944629928297
11067466 332 18262810570345089284
12716301 132 18048326823202470176
14251711 518 17546467582281802915
14251745 187 17984416605698910307
14817 1 16614756727847026030
15775835 57 18411707577545246261
15852999 172 18198624517695182480
15881359 60 17267228350802425906
16945 1 18261397779544828892
20388701 513 17475238371613431904
20559304 39 18121504553026998087
20645476 183 17751649990041355036
20645477 70 18202000989450787389
20711985 344 17469340582715572718
23419403 2 17391598161448551710
23559900 14 18268445662997815388
257057 1 17541087667455120714
2748010 2 18053123966458950718
528862 383 18335972099732045771
58999712 38 18413390951448749725
7364860 26 18270962319467582910
81228 2 17543640085009687515

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.06
2.84
1.22
5
1.42
-0.18
-2.04
-0.09
-1.38
0.95
-0.72
0.12
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.511

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
