97883
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.3297    0.6729    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -1.3364    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.2851    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1720   -0.8061   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.2530   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.7977    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.1544   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    0.2565   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.2825    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.9194   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.4950    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.1186    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -1.2189    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -1.6345   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.5090   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    1.1263   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    1.7292    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.4599    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.0354    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.2518   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    0.6565   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.0855   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.1862   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -0.6395   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -1.0758    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -1.8786   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.7905   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    2.2895   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.4470    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 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
 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>
97883

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
3 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00017E5B0000006A

>  <PUBCHEM_MMFF94_ENERGY>
20.4536

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18186241723179795430
12932741 1 18201999971126507746
12932764 1 18060413625276627103
13296908 3 17917704716867625001
14144814 61 17530681000430512093
14325111 11 18335137566275100639
14993402 34 17530963592241203247
17041 50 17704071768202300656
177051 138 14189573035586253620
18186145 218 17989483009314202065
190213 19 16153712011516087254
1986462 14 18272089379205382797
20201158 50 18060138704525622190
20279233 1 18272087223416792642
20339313 130 16343707651150805608
20645477 70 16773791480914994436
20653085 51 17988924457586769929
20671657 53 17274831237849091344
21293036 1 17821730554386824662
22485316 2 18059855035163488766
3248919 1 17894625959094627739
57812782 119 17632287973765110151

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.99
1.21
1.04
0.54
0.15
0.11
-0.36
-1.56
-0.66
0.16
0.67
0.09
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.143

>  <PUBCHEM_SHAPE_VOLUME>
136.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
