5463904
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2167    0.1849    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.0676   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.1319   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    0.4601    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -1.6527   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.9712    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.4018    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    2.3516   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.1151   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    1.7073   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.8537   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.2701   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3621    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -1.0675    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    0.3201   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.1119   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.0132    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.2721    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -1.9992   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -1.9051    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.4690    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    2.3536    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -2.1897    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.4752    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    2.1495   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    3.4389   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.7287   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -1.4333   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -3.0356   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    1.9807    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.6255   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -1.0787   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    0.4610    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.4824    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.8790    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -0.3755    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463904

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
283
25
187
75
26
132
277
33
228
100
157
68
140
70
51
148
104
288
265
74
73
238
190
239
37
164
205
58
115
122
14
169
196
7
117
67
8
62
6
103
156
45
174
64
72
109
178
24
235
91
97
53
175
2
267
108
22
3
219
251
10
81
30
181
120
23
160
203
189
138
11
4
16
204
284
36
134
98
241
249
93
105
49
243
31
159
287
34
41
168
212
71
257
54
110
79
57
137
150
210
35
65
141
261
43
214
263
66
222
87
165
151
206
216
17
42
192
89
227
112
279
166
139
56
259
107
152
50
106
272
13
86
95
44
63
154
77
144
145
250
146
167
47
61
118
59
236
136
229
213
262
286
127
5
179
242
83
269
143
46
253
208
55
273
142
128
121
155
85
274
111
233
130
82
39
116
264
194
195
176
69
60
170
18
21
218
52
173
15
131
191
211
92
281
129
40
114
185
80
256
29
135
94
133
202
244
217
119
32
28
177
38
161
147
266
255
48
193
78
102
149
9
96
20
215
207
285
125
172
231
188
123
76
226
19
180
183
221
237
113
88
184
12
126
101
278
90
248
254
198
201
209
186
271
220
225
252
158
153
27
247
223
268
162
270
258
246
99
182
234
163
124
260
240
200
230
232
171
199
282
280
245
224
197
276
275

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 -0.14
12 0.71
13 0.28
2 -0.57
30 0.15
31 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00535F600000011B

>  <PUBCHEM_MMFF94_ENERGY>
16.3223

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18334590044118545846
11471102 22 18411696595187263120
117890 22 18115322196897197651
12202030 40 17894914014140525369
12596599 1 17489861631339304854
1420 336 16324835276841758262
14251717 144 18198318788805880791
14251764 30 17985854573793626606
15635459 17 18259981582977888955
19766037 51 18262532389597699614
20645477 70 18263063561362482749
20724930 14 18409451418344984642
21061003 4 18340212877557742223
21427221 339 17202221637091631739
23557571 272 17095238129101287797
2748010 2 18125418849135040588
5282274 181 18048054135396927827
576247 118 18264787462197479072
59345606 1 18410579469877624106
81228 2 17475790953563552656

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.86
2.66
1.53
3.38
0.2
0.15
2.02
1.97
-2.27
0.03
1.44
0.17
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.109

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
