535026
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.3366   -1.1593   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    0.3557    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    1.6411    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.5478    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    1.3914    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.3771   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -0.7422    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.1273   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -1.2825   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -1.2563    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -0.1170   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.3586    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.3567   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    2.1119    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.0438    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    1.2257   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    2.0968    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.3241   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -1.2721    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.1310   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.8836   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.2256   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.7976   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.3591    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -2.1651    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -0.4059    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  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  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  3  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
535026

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.15
18 0.15
19 0.15
22 0.15
23 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 0.42
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000829F200000051

>  <PUBCHEM_MMFF94_ENERGY>
13.3926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17894907434519783167
11543360 7 16515692160329299118
12032990 46 18412826884724703558
12932764 1 16950554459148968492
13296908 3 18411974767460879496
14123255 352 8718529590094394534
14251710 61 18412549794999565270
14252887 29 17917709094093479330
14390081 3 9439413449094202629
177051 138 18342172267608200940
18342897 55 12251899308647299920
19107657 162 18412542106971071618
19766037 51 18261968425968790402
19782 4 10231763236296676227
20201158 50 18335415768529222147
20281407 28 18272649064830795032
20432913 95 17775281655944422430
20645477 70 18342162406125971245
20671657 53 18040714766595787244
20711983 138 18411979178640225545
20767249 271 9439402419634023814
20767249 442 9295288322426996718
20871999 31 16660358204036651831
21061003 4 18202002131410862921
21499 59 11458422444464101000
22485316 2 18271800250338526604
22926399 37 11818987483521480959
23382010 3 14201403832188236428
23500284 214 9007054694768699316
305870 269 11383839250990482412
528716 315 16298386876996556315
548570 60 9079116644035723670

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.58
1.63
0.94
3.12
0.1
0.04
-4.46
-0.63
-0.21
0.18
-0.31
-0.22
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.497

>  <PUBCHEM_SHAPE_VOLUME>
128

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
