5752319
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
   -2.2707   -0.7681   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -1.6244    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.7289    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    1.6203    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.1014   -0.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0611    1.0330    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.1626    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.8289    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.9036    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.1270   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    2.1730   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812    0.0123    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.3283   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.7682    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.1629   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502   -1.2654    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -3.0997   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.3767    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.0072    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.9955    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.5088    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.4981   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6864    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.2727   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    0.0812    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.3324    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.7548    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.6413   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.6207   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    1.8670   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.7820   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    2.8595   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    2.7932   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -0.4214    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    0.8188   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.7228   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.6840   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -1.5988    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -2.1567   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946   -0.7713   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -3.8947    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -3.2207   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -3.1794   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5752319

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
353
74
121
235
218
334
350
88
196
244
349
71
261
265
42
91
307
356
291
46
213
98
35
13
335
161
208
303
120
154
279
246
347
318
330
245
177
281
48
159
288
351
324
195
4
230
320
16
138
250
306
179
305
143
273
172
81
240
145
227
313
148
106
248
109
357
62
256
34
54
301
212
336
115
131
157
268
314
19
266
128
149
247
86
236
33
6
342
171
119
103
263
352
166
27
112
92
295
169
22
275
341
47
82
95
327
225
72
193
199
339
127
178
67
124
79
251
84
253
294
299
270
142
135
114
220
233
259
228
192
258
163
238
93
52
51
137
290
160
297
85
239
333
162
237
331
55
150
139
205
173
242
315
232
32
260
41
311
24
147
325
312
215
355
269
183
296
97
243
346
141
155
354
316
11
210
10
277
309
198
204
44
36
99
200
123
105
289
272
174
340
40
50
83
217
287
28
113
56
274
234
337
53
63
190
262
286
90
111
116
219
191
317
185
284
226
77
152
144
134
267
1
285
207
271
12
60
146
170
254
308
180
49
344
329
73
104
257
21
23
76
206
302
80
186
15
69
158
100
45
66
197
156
165
126
338
70
17
189
194
292
188
321
343
283
264
5
125
129
38
224
328
7
231
14
153
175
3
229
151
122
140
222
26
31
214
78
164
358
252
102
59
304
276
282
221
280
75
118
319
68
25
203
181
136
300
64
96
133
345
167
107
29
241
168
20
348
61
108
216
130
89
201
87
30
9
39
278
101
57
332
117
37
323
326
132
18
202
182
322
110
65
184
255
223
58
94
310
43
298
211
187
209
249
293
176

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 0.14
12 -0.29
13 -0.28
14 0.66
15 0.14
16 0.14
17 0.06
2 -0.57
25 0.15
34 0.15
4 0.14
5 0.28
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 13 15 16 hydrophobe
4 6 7 9 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0057C5FF00000161

>  <PUBCHEM_MMFF94_ENERGY>
40.4466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18187918431368038454
11315181 36 17917987266140171312
11715629 250 10809334529888514832
12553582 1 18335696105540059800
12555020 224 18341321215353913135
12892183 10 11743839166666707844
13296908 3 18269551796573383976
15880784 105 15410603792639988614
17834074 16 18130793339291427414
18186145 218 18259980504988609368
18915474 69 18261397767313736492
200 152 17203320109453288320
20281475 54 18411421722092322568
20432913 95 15985105198111287932
20871999 31 17967810569926002479
21069387 34 17489011777844719533
23402539 116 18130783408747180305
23559900 14 18201427121527118968
27216 239 8790616926437676471
4175511 318 18040994025216145525
559249 180 18265612083439773130
574716 61 17750250243204180508
57583515 52 18343300353738085442
9709674 26 18059284482632578824

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.07
2.34
1.42
14.84
1.61
0.42
2.65
1.86
-2.23
0.12
-0.47
-0.31
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.54

>  <PUBCHEM_SHAPE_VOLUME>
207.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
