6431042
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.2998    1.0211    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6584    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.7245   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    0.7999   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.8524    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -0.2114    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.1011   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.1436   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -0.7936    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.1422    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.8295    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.4486   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.9050   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.5116    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    1.8114    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.6828   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -0.7301    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.8770   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.1918    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.2292    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    0.0235    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.8100   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.8638   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.1316    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.6664   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -0.8019    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431042

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.45
22 0.15
23 0.15
26 0.06
5 0.14
7 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
006221420000005A

>  <PUBCHEM_MMFF94_ENERGY>
4.8157

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18335423469574109491
114248 4 11600002158736594832
13690532 89 7853577906888759776
14251718 22 9511452330049104402
14252887 29 15140675861221574560
14943859 89 16558750130731444638
177051 138 14418130716706909002
17834072 33 18059287760151477287
18342897 14 18342174484006712360
190213 19 16630531755914244534
20711985 327 16950568808898059383
20767249 213 17989486329693258321
20828058 44 18186804703192959843
21119208 17 15841837763264622352
21293036 1 11672065246111553950
23402539 116 17275377716592460964
42 15 17603583015457091178
449060 50 18343026588253843567

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
9.57
1
0.8
0.99
0.01
-0.03
1.57
2.57
-0.04
0.02
-0.08
0.01
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.393

>  <PUBCHEM_SHAPE_VOLUME>
127.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
