85520
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.9584   -0.4005   -0.1858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.9672   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.9964    1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.4476   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.7784    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.2040   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.5828   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.0231    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    0.6502   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.4798    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.1496    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.6741   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.0904    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.6133    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    2.8293   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.3377   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -0.3243   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -0.6645   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -0.2627    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -2.1517   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -2.1358   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.4625    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.1772    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -0.7828    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -2.7011   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -2.2679    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -2.5689    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85520

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
11 0.23
2 -0.43
3 -0.57
5 0.28
6 0.06
8 0.23
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 3 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00014E100000001D

>  <PUBCHEM_MMFF94_ENERGY>
10.7446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9295287257385883550
10149128 76 9223230758511881516
11137873 295 18260263040663642063
122479 349 10592036977586374044
14123255 352 10087635997028046770
14251705 54 18339080389551323934
14251710 61 18334579078629585371
19766037 51 18115037410126180883
20211469 16 18411135831551530460
20281407 28 18410290273056208308
20281475 54 18408889503837527124
20645477 70 18191570046801685927
20653085 51 8286207192392777300
20767249 462 9583518711585169910
21524375 3 9475987028428967292
22485316 2 18409727331650445644
23500284 5 18342179963899562081
27216 239 11239706504956198263
305870 269 10447938260626196092

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
7.52
2.17
0.91
3.67
0.46
0.01
5.43
-0.42
0.66
-0.25
-0.6
0.05
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.384

>  <PUBCHEM_SHAPE_VOLUME>
144.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
