6420258
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.6180   -0.5478    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.9892    0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    1.4392   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.6903    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.0802   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.7027    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.0495    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -1.6274    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.4647   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.2122    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.4794   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.2436   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    1.7017    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.6869    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.7767   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.0597   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    0.8469    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -1.6442    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.5627    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.2439   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.5797   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.5002   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.2444    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -2.1452    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6420258

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.3
17 0.15
2 -0.57
23 0.15
24 0.15
4 0.06
5 0.14
6 0.66
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
4 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0061F722000000B2

>  <PUBCHEM_MMFF94_ENERGY>
16.2508

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
161256 15 18412550881356986444
19766037 51 18198644145484923838
20201158 50 18261099803551570059
20711978 78 18060131020654900405
20711983 138 18265341620616765051
21061003 4 18272358815362863408
21922407 69 16198711771145479991
29004967 10 18410568513500513145

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.4
1.93
1.13
1.07
0.05
0.28
-1.32
-0.37
-0.44
0.03
-0.04
-0.09
0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.547

>  <PUBCHEM_SHAPE_VOLUME>
122

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
