6430159
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    4.0772    0.3915   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.7442   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    0.9132   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.8174   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.1729   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    1.8385    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -1.5861   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    0.5436    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -1.7656    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.2020    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.9287    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.2621    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.7352   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.7944   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -0.2415   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.8879   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    0.9285    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.6642   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    2.8022   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -0.1209   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275    0.0292   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    2.6581    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    2.1009    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.2876   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.8727   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.2856    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.6705    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.4897    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -1.1708    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -2.8150    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.9238    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.6508    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -2.3453    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   -0.8295    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.4328   -1.9526 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 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430159

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 -0.29
11 -0.29
12 0.2
13 0.45
31 0.15
32 0.15
35 0.06
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 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>
3

>  <PUBCHEM_CONFORMER_ID>
00621DCF000000F0

>  <PUBCHEM_MMFF94_ENERGY>
3.2961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17894351072787646774
12400797 292 17822010904361607148
12596599 1 16558740239290276903
12892183 10 12750942356386017358
14251740 57 17693377050944668327
14251764 30 16845031081552386326
14252887 29 16630230464359454394
15276787 5 12679461984530420182
17834069 15 12463575066707576770
18186145 218 13190617166223943360
18342897 55 14996280301595775281
18915474 69 18260264135964965022
19752476 56 8283998205225081531
19766037 51 18343017800402628819
19782 4 12107785215740781143
20645477 70 17344883356779523789
20711983 138 18130775738336009657
20767249 145 12463569607862081441
20871999 31 18114174221011005317
21079973 296 18338503214533739186
21524375 3 8358253757007423601
23382010 3 16515685571548897200
23557571 272 18191564411984285800
328317 168 16153715349053829740
3323516 105 18115594896875849060
528716 315 17894349986324509507
548570 60 11818992971956954718
59345606 63 13470688135400286772

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.49
1.96
1.59
2.08
0.11
0.21
-4.04
-3.09
-1.02
0.27
0.58
0.16
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.057

>  <PUBCHEM_SHAPE_VOLUME>
165.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
