5283361
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -7.0890    0.9676    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.4595    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.0432   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.4014   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.7707    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -0.0549    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.2271   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.7133   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -0.9536    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.1753    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.4131   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.0317    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.5464   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4935   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.4791    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    0.0239   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.0912   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    1.4444   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.3833   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.8133   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.7760    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.0089    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -1.1171    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.8346   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.2651   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    1.7686    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.6774   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.9033    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -2.0157   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050    0.7623    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    0.2266    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119   -0.8675    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.4078   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    0.0371    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    0.5314   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283361

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.29
12 -0.14
13 0.5
33 0.15
34 0.15
35 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00509E2100000002

>  <PUBCHEM_MMFF94_ENERGY>
0.1036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 12463570682126157781
11315181 36 12607402221977392383
12091667 2 18202001053938561039
12714333 28 17489870440190328983
13288520 33 9151173152111304099
13533116 47 18342452591935265746
13964095 4 12463576154341858539
14123256 10 12967130514493211685
1420 363 12973603335224691250
14251718 22 10447932767325691758
14251764 18 18040714787885961851
14251764 46 15213018250372474809
14350574 20 8935000360590148550
14729087 3 18272368659596522233
15048467 5 18413107260173981625
155225 1 18201158755661286849
15690457 1 12035736435746092537
15716309 27 13334737937788867553
17834072 8 15985103019961560075
17834076 25 18412262843628114414
18006028 8 8935000369211790094
20281389 69 18333729109097127796
20621476 38 8502390931675222920
20621476 66 18334297599795412950
20621476 8 18408886209655562126
20735858 18 14707208816123228313
20767249 213 18272652355007696457
21130983 4 18260551138664675932
21150785 3 14764626417316993029
220451 1 17022897978393141978
22224240 67 16660362605776750411
23035841 295 11097856293832974601
23402539 116 18201715188798268998
23521765 1 18341894095129024878
246663 6 12540695907897405120
28498 318 18131073702356963926
300161 21 17989204845509668623
33532 11 12179834001502762680
33684 2 14549020974750227230
42788 4 18260546749455921758
57583515 80 17775849020902489467
8209 1 12967130514994196098

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
21.4
0.89
0.7
4.77
0.02
0.01
-6.66
-2.68
-0.47
-0.02
-0.05
-0.01
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.305

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
