528762
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.9648   -0.9652    0.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.2426    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    1.5327    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.1654    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.4263   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.5916   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.6367   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.9743   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.9633   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.7658    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.7385   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    2.0392    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    2.1547   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.3505    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -0.4480    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    2.4472   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.0026   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -0.0147   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.7534   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    0.4175   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.0371   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -2.4861   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -2.5782    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -1.8780    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.3879    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.0483   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.2126   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.7669   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -1.7811   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  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
 11 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>
528762

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
10 0.23
11 0.23
2 -0.57
5 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0008117A000000EB

>  <PUBCHEM_MMFF94_ENERGY>
16.5827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18342454859065528775
12006461 19 18342459214331373390
12932764 1 17988088910127308585
13296908 3 18411697677613999652
14123260 362 12324232828933834359
14251710 61 18335710463441832115
14325111 11 18409730694298790481
14965852 173 18412266116641185305
15239191 94 18412268345470924511
177051 138 18342458183512614679
17834072 32 8068379615652769895
17834074 16 18410857659193920739
18186145 218 9222964672107502529
18342897 69 18343304742957122833
20281407 28 18337957792378762608
20281475 54 18339365163088615998
20645477 70 18262790886742216847
20828058 19 18339920536793671215
20871998 22 18408040693645630664
22485316 2 18409448042764446966
23402539 116 17385723557100381694
3248919 1 17968374675268129809
449060 23 18260547814011679728
581208 293 18338794649444650296
7364860 26 18190752027373142372
8030462 33 16515675637368701681

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
6.51
1.97
0.96
0.31
0.53
-0.02
3.66
-0.03
0.48
0.28
-0.29
0.06
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.297

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
