21606
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.1165    0.4991   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.5637   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.4877   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.3866   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.3635   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    0.4633    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    0.4848   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -0.4080    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    0.4349    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.3410   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.0037    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -0.3298    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    1.0267   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.1908   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.0837    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.0780    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.9962   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.0593    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -0.9800   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.1672   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    1.0598    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.1153    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.1297   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -1.0181   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.0974    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    1.0359    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.1116   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -0.2083    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -0.9124   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.5312    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.1615    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -0.6085    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.9695    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    1.2555   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    0.6692    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21606

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
224
3
183
122
274
242
257
247
17
38
138
27
251
57
102
13
145
298
176
237
315
26
43
2
168
29
307
75
31
284
147
320
327
313
210
292
28
14
78
35
322
267
20
269
4
303
180
153
324
163
270
263
90
47
285
128
115
139
121
111
294
41
164
323
288
181
68
10
74
271
330
61
86
150
46
135
22
254
289
314
232
11
334
321
106
290
170
217
95
30
6
107
228
18
97
239
331
159
73
64
173
299
155
7
116
215
37
329
165
83
226
140
240
42
241
188
256
71
123
230
337
166
312
208
25
335
264
276
221
15
136
44
96
36
5
235
92
66
220
19
82
162
60
249
23
171
281
332
9
56
308
62
225
52
287
200
194
113
186
12
67
169
304
305
76
273
99
93
231
32
87
65
229
326
89
177
55
233
311
132
317
333
253
195
223
279
143
146
175
81
309
250
318
280
48
129
70
104
53
80
49
103
124
286
134
39
302
260
158
69
272
137
248
160
328
261
190
120
16
118
114
21
141
105
205
218
222
72
142
216
316
85
243
34
152
84
184
24
8
319
277
300
295
108
148
310
167
185
227
119
297
262
58
157
199
94
172
203
40
336
207
79
50
282
101
187
33
54
156
306
59
178
211
212
325
127
214
291
63
88
51
126
244
197
193
245
209
130
202
201
255
204
110
182
236
278
151
252
192
154
131
100
149
45
296
112
77
191
265
283
293
196
174
98
219
259
133
206
301
275
234
179
109
238
189
161
268
266
198
117
246
125
213
258
91
144

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 9 hydrophobe
3 11 12 13 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000546600000003

>  <PUBCHEM_MMFF94_ENERGY>
7.2446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 16128651951402243120
11287383 113 16732988652301654844
11401426 45 14908179754956226148
114248 4 9583517620478561604
12091667 2 18408321094416092324
12815109 37 18131631184204963928
13288520 33 12973606638402668931
13533116 47 16128098841609722630
14123238 8 12757149078487611600
1420 363 15574715785847379296
14251718 22 11312054353010466764
14350574 20 9439394736169438485
15048467 5 18202563964583148976
15242439 84 17275101747821767938
15501527 16 18343582962659742422
15716309 27 14851604380144247240
17834076 25 17203890760351578028
187816 3 10663818585267681695
19489759 90 15051734183496209483
200 152 11097852999498009247
20281389 69 18060416906990578072
20645477 56 18342172267302317380
20645477 70 14548471176287737132
20767249 13 9079117765538717364
20767249 213 16702582735560144408
20828058 44 17095528404750518859
23035841 295 15213019345156826760
23218964 4 18272368659648970788
23402539 116 18059849567506590781
23590187 156 12895348885004654338
26918003 58 17676209073775024289
300161 21 18131625686710206590
42788 4 18341892996144969796
4463277 17 18407759240270512980
57483677 66 14851598882691603744
8209 1 17917709102182286556

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
15.61
0.97
0.86
14.58
0.1
-0.25
-2.32
-2.88
-0.58
0.06
-0.77
0.11
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.009

>  <PUBCHEM_SHAPE_VOLUME>
164

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
