5541
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0009   -0.1419   -0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.1037   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    1.1654   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.1609    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.0002    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.6841    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.1438   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.2574    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.2710    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -1.2084   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.0583    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    0.1362    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -2.4817   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.3920   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.1495   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.8784   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.6107    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.2777    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    2.2885    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    0.6261    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -3.3337   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -2.5397   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -2.5264   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.2717    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    0.5692   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.4488   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0190   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    1.0890   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -0.6766   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  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
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5541

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.66
11 0.66
12 0.66
13 0.06
14 0.06
15 0.06
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000015A500000025

>  <PUBCHEM_MMFF94_ENERGY>
31.5611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408886235019313741
11132069 177 18412538825362772058
12715332 25 18059575827381053158
13690532 89 18411418389055262996
14251717 144 18342171129299735103
14325111 11 18409167688442248472
14993402 34 18411136943879624868
15048467 5 13767924619890438364
15775835 57 18335421266066028068
16945 1 18201722850982910457
17862501 102 18272081669543894466
18186145 218 18060698407294071608
19021347 11 18341048510568525919
200 152 18131062732593751789
20201158 50 18409166580862529315
20645476 183 17605574325414661902
21501502 16 18120931703226674673
22713019 99 18273778258898322116
23402539 116 17989485216695588868
23463225 33 18335702706783220632
3286 77 16773791532549722801
366044 4 18412825793771459358
57812782 119 18334575741540041249
69090 78 18272365412453209046
81539 233 18260265209495935294

>  <PUBCHEM_SHAPE_MULTIPOLES>
273.48
7.08
1.8
0.94
0.53
0.93
-0.07
-1.04
1.08
0.08
0.13
-0.29
0.15
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.772

>  <PUBCHEM_SHAPE_VOLUME>
163.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
