95539
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.1825    0.5708   -0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    2.0393    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.3053    0.9598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5832   -1.3017   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.7041   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.9444    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    0.9171    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    0.6951   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    1.3503   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.7184   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.2457   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.3531    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.0330    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -1.6805   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.1806    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.4806   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    0.1251   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.7959    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.3005    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.2227    2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.6534    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    1.3104   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3881   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.3731   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.6933   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -1.3536   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -1.0255   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    0.6611   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -0.0081   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.7680   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.4251    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -2.3633   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95539

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001753300000024

>  <PUBCHEM_MMFF94_ENERGY>
11.1073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17203313542421860527
10857977 72 14189303689470579479
10922049 32 14201397149398153707
11031198 65 14418126314291746584
11132069 177 12679173942364104381
12808571 1 13407062700425705231
13549 16 18186512190187046583
14943859 89 14056716855026340108
16945 1 17967800657220650067
17834072 14 18272357690186393832
18175812 5 11239738382377275901
18186145 218 17676759946549278853
18380122 1 12966862225008018932
18511873 20 18334857225328044431
18619055 16 18339644563189941052
20201158 50 18187365441465141846
20653085 51 16153713166899356269
20671657 53 18335420149659368124
20828058 19 18273215296302631038
22802520 49 17678459890389267493
22959321 28 13110960912231168802
23419403 2 16270770409034814233
23526113 38 18115864277314110633
23532345 42 13326569717662024623
347723 3 18187635856784709015
8030462 33 18337410312982178220
9882013 296 12103841280437995031

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.63
1.65
1.42
1.99
0.3
0.47
-2.05
-2.29
0.59
0.33
-0.68
-0.25
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.604

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
