90972
 OpenBabel05082101313D

 22 21  0  0  1  0  0  0  0  0999 V2000
    1.5861    0.8382    0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1900   -0.4263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.7108    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.3981   -1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.5019   -0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6902    2.3577    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.3671   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.5801    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.1064    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.8757    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    2.1157   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    2.7600    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    1.7800    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    3.2072    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -1.6412   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -2.5831    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.7866    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.0438    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.1038    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.9118    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -2.5236   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -2.2632    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90972

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 0.23
2 -0.23
3 -0.43
4 -0.57
5 0.29
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 4 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001635C00000035

>  <PUBCHEM_MMFF94_ENERGY>
14.2392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11398928888292624013
17834069 15 18271540723045554097
20379382 53 17977384168009085069
20711978 78 17980467185601678229
20711983 138 18410568461908021714
20711985 344 17531508924164851839
21061003 4 18197768011138228112
29004967 10 18197206169069974200

>  <PUBCHEM_SHAPE_MULTIPOLES>
201.76
3.72
2.3
1.21
0.92
0.51
-0.34
-2.44
0.67
-0.15
0.59
-0.34
0.19
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.115

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
