5463935
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.8348    0.8353    0.1970 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.9308    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.9981   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.2344   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -0.7828   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.3935    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.1084   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.4221    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.8689    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -0.2991    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    0.8308    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    0.9358   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.4220    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.4165   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -1.0572    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.9970   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.2906   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -1.1756    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    1.0810    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.8115    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.7365    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.9967    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    0.2742    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.8555   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 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>
5463935

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
242
83
220
142
249
26
255
232
250
89
270
236
4
148
226
179
159
275
98
8
264
221
229
15
224
200
247
277
174
141
150
246
5
184
241
176
263
144
122
274
267
47
218
58
237
115
272
198
251
219
24
231
16
245
256
128
82
130
111
80
227
190
197
34
81
252
234
37
79
202
215
265
259
11
151
248
268
223
188
166
28
100
213
55
14
73
169
147
97
35
62
126
210
44
36
230
191
77
59
266
262
45
261
114
9
211
129
66
18
156
273
193
192
187
225
170
238
71
182
52
86
194
217
185
91
46
13
31
243
155
164
214
90
207
121
228
139
17
12
75
138
165
271
120
50
10
254
240
196
108
278
64
6
56
69
127
152
173
186
163
29
153
68
65
92
54
48
72
222
209
32
183
162
146
42
233
7
244
212
22
168
78
154
239
172
39
143
269
113
106
38
235
61
94
30
25
149
84
204
102
70
112
21
3
135
260
117
157
95
258
27
19
93
96
63
116
175
40
43
253
171
104
167
23
109
85
67
99
133
41
49
257
60
33
160
180
76
107
118
140
279
189
216
203
57
123
201
124
145
158
134
132
137
2
20
208
206
195
276
87
125
205
103
53
51
181
161
178
136
131
101
199
119
88
110
105
74
177

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.23
2 -0.43
3 -0.57
5 0.06
6 0.23
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 3 acceptor
4 1 4 5 6 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>
00535F7F00000053

>  <PUBCHEM_MMFF94_ENERGY>
12.3853

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13110966435521967094
114248 4 10879990263759512336
12932764 1 18270380768390513274
14123238 8 18408603673763822422
14251718 22 11314317152630867168
18342897 14 18273496767079430432
20645464 45 18273218603490830487
20671657 1 18193279826059169308
20719005 15 18413388752515223258
21119208 17 14117800223808070576
21293036 1 10231757781735364548
22485316 2 11097848601567568648
23402539 116 17418086611747354428
23402655 69 9871481889088953923
42 15 18187363216861785226
42788 4 18202283615452001946

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
9.67
1.03
0.75
6.59
0.1
-0.02
0.92
1.64
-0.25
0.03
-0.25
0.11
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.781

>  <PUBCHEM_SHAPE_VOLUME>
131.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
