1549026
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.9062    0.8379   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -0.0381    1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.2611    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.1667    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.7026    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -1.1955    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    1.5474    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    2.3259   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -1.9876   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    1.9257    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -2.9592    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -2.0158   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.0773    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -1.1604   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    1.3316    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.9621    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.3976    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -0.2148   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -1.2830    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.0739    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.7200   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    3.3269   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    2.4089   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    2.8060   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    2.2049    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.9844    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.9084    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -2.7524    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -1.8154   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.2782   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -3.0033   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.5173   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.7795   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.0031   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549026

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.66
14 0.06
19 0.15
2 -0.57
20 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 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>
0017A2E200000009

>  <PUBCHEM_MMFF94_ENERGY>
13.6199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18261976079589910391
11321824 6 16533963505046456131
12054548 360 17769106639829633630
14178342 30 18268700628386822792
14251711 518 18196651783402913655
14251717 144 18339352084934584543
15775835 57 18201437051074411529
16945 1 18188488098460601576
17990270 104 18267299841950874424
20201158 50 18334852779984132443
20645477 70 18339634638058616205
257057 1 17759500202094380395
2748010 2 18194117408873568924
2803657 2 17480260863240659078
2897 32 18410848880333229404
66348 1 17691405213592428827
8199 65 18338227275490369203

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.35
3.29
1.2
2.64
1.05
-0.3
0.04
0.32
-0.95
-0.38
-0.01
0.13
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.179

>  <PUBCHEM_SHAPE_VOLUME>
171.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
