5362592
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -2.6730    0.3081   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    1.6389    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.0241   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.8536    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.2806   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -2.1070    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    2.1842    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -1.8004    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.6647    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -0.1556   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.4092   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.3839    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -1.6091    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.7540    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.9751    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.3420   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -0.5633   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.1795    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.2875    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9948   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.8469   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -2.7146    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -2.7186   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    1.7297    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    2.4172    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    3.1275    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -2.5706   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.1018    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660   -0.1049   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.4084    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    1.4549   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -0.1622   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -2.2175   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341   -2.0172    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.7217    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -1.1571   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.5159    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362592

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.28
12 -0.15
14 -0.14
15 0.71
2 -0.57
27 0.15
28 0.15
36 0.15
37 0.15
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D3A0000000DF

>  <PUBCHEM_MMFF94_ENERGY>
18.4859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17917993897269021884
11287383 113 18186801383141002931
11543360 7 18335137557632535611
12616999 72 17346601846599305870
12916754 54 18264206924268857398
13675066 3 10591754394270971015
14251757 5 17916020350885459119
14251758 9 9006789686686051939
14528608 73 18411420622258935020
146900 427 18342745138661828362
14774955 27 18041284365512017420
15531645 54 9943540599897525859
15885798 251 10087648095850588770
17834072 33 18410292514548978543
1813 80 13830134996643780690
18186145 218 17750527191016543042
20645477 70 18409732820750811110
21728266 224 13623824885455378609
22096605 113 18335986393958226258
23402539 116 15430033223923029879
23559900 14 18193266408481083962
238078 22 18200875184006942039
312423 11 18058738987721797010
4325135 7 18334295404930189287
43658 37 18339921636474227416
474 4 18186525440556884372
5312625 73 18341894159611634664
67856867 119 18334848390833836058

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.24
2.11
0.96
2.09
0.18
-0.13
-1.96
-1.92
-1.91
0.36
0.22
-0.24
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
558.212

>  <PUBCHEM_SHAPE_VOLUME>
183.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
