59870763
 OpenBabel05082101323D

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.1755    0.1783   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.5208   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.7337    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.1241    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.3551    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -0.5624   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.6411    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.2461   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.8394    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.3310   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.2361    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.9924   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.5520   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.8055    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.2487    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    2.0197    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.4251    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.1119    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -0.4379   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -0.6444   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.1407    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -2.0166    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -2.6999   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -1.7995    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.1768   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.1290   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.4062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.6453    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -1.6616    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
59870763

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.14
11 -0.3
16 0.15
2 0.14
21 0.15
28 0.15
29 0.15
3 0.28
4 -0.29
5 0.42
6 0.14
7 -0.29
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
03918E2B00000006

>  <PUBCHEM_MMFF94_ENERGY>
8.4434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8790878597014191176
11543360 7 17894915160743994564
11987891 27 18334856104251889678
11987891 38 18413108333842212442
12032990 46 17775569740553924729
12616999 72 18059306409163182004
13675066 3 15697999617490312952
14123238 8 17346310510097991400
14123255 352 10087646991985997707
14123260 362 12108063323800826599
14251710 61 18339080509820600435
14251718 22 18342182202168438396
14252887 29 16343703210370788702
14455015 7 16630257934864583566
177051 138 18202281424475524393
17834072 32 9439140757658493491
17834072 33 18261115205425651860
17834074 16 18131071528106687855
18186145 218 15068629270552534380
18342897 55 15719388451650510657
18915474 69 18187083970519498502
190213 19 16630525115789439904
1986462 14 18341612590367397365
20281475 54 18408323276338684417
20432913 95 16343984710584598871
20645477 70 14418405538821847376
20671657 53 18335421309200720229
20767249 213 10519990361980947707
20828058 21 18060140929308080092
20828058 44 18202844331489672907
22485316 2 18409163294616591880
23402539 116 17749103357812900268
23402655 69 17385440986305805940
42 15 14333413332928376588
633830 44 16515689892264858792

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.31
1.36
0.95
1.21
0.56
0.19
3.66
1.16
-1.11
-0.16
0.66
-0.05
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.088

>  <PUBCHEM_SHAPE_VOLUME>
141.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
