5363426
 OpenBabel05082101313D

 47 46  0  0  1  0  0  0  0  0999 V2000
    1.3181    0.8976   -0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -0.2415    1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.5068   -0.6031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876   -1.0182   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -1.8897   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.8106   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.5641   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -2.1200    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    1.2945    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -1.7679    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -0.6533   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -3.1872    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -0.2674   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.6590    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    2.6254    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    0.9358   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    1.6833    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    2.1399   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    1.1566    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -1.2830   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.3532    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -2.9478   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7628   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.4158   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.4235   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.8926   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.8258   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.4494    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.6668    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7123    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -0.9972   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.2252   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -3.3077    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -4.1527    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.9476    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.0689    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    3.2844   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787    3.0742    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    1.9430    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5765    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    1.2676    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    1.9250   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    2.9275   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.5314   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724    1.9579    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    1.4410   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.2614    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363426

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
142
231
76
120
182
81
54
289
184
169
260
77
199
75
141
208
254
264
132
259
191
94
201
58
277
212
253
223
175
244
242
25
256
137
189
70
280
269
293
240
85
195
183
63
237
294
166
281
226
200
290
233
90
236
105
4
205
209
239
261
285
44
110
39
93
177
291
61
12
284
55
246
210
178
15
67
286
238
7
163
274
131
14
88
217
204
116
203
270
103
232
162
118
248
225
194
187
273
155
173
168
171
252
2
154
235
69
152
227
185
117
262
80
265
13
271
113
243
138
86
287
160
158
21
245
32
268
251
279
220
215
119
6
198
104
179
188
218
82
267
258
216
91
59
263
46
62
60
101
109
186
84
161
181
165
53
222
83
140
241
33
27
99
288
250
42
234
153
202
207
247
148
20
283
143
249
197
159
36
230
278
45
126
211
151
125
52
133
95
65
257
111
228
130
180
57
30
102
150
100
221
156
73
5
292
135
282
31
115
127
139
10
145
214
89
275
206
266
149
134
78
19
174
164
18
22
124
72
229
38
68
17
157
48
107
144
196
190
193
114
74
50
40
51
24
121
71
172
136
170
255
224
97
272
8
87
176
98
16
9
112
23
219
122
11
26
43
128
29
66
192
146
79
1
123
129
108
213
64
35
28
37
34
276
41
96
167
47
106
147
92
56
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 0.14
12 0.14
13 -0.29
14 0.66
15 -0.3
16 -0.28
17 0.06
18 0.14
19 0.14
2 -0.57
27 0.15
3 0.42
30 0.15
36 0.15
37 0.15
38 0.15
5 0.14
7 -0.29
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 16 18 19 hydrophobe
4 8 10 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0051D6E2000000E7

>  <PUBCHEM_MMFF94_ENERGY>
45.5589

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335133190273450349
10764073 3 17048474585612792682
11370993 70 18410291436470177797
12654215 9 18131073753242397950
12969540 114 15911367718000448600
13134695 92 17416956236442508134
13464514 151 18342738567625550632
13965767 371 17677036958991808621
14251745 187 18343298193253419689
14341114 328 16443354191111371757
14957384 54 17095786751497185189
15210252 30 18412270536052562169
16945 1 17756156935590901190
17093844 170 18337669707047022157
18186145 218 18201174220482063638
19784866 9 18336259038028801195
20233049 118 18411976983605982176
20671657 1 18264202522375960235
22926399 65 18269556203157036512
23526113 38 17774169040265768822
23559900 14 18201722873380809136
25 1 18272088313990313055
2748010 2 17627253452330665478
3524813 1 18337389336361813709
5895379 119 16341460077590214889
633830 44 18412821378766755463
6442390 28 18334866051834633851
7808743 9 18263361563146748109
9862522 239 16118500443990360592

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
8.37
3.08
1.49
10.79
1.04
0.03
-6.53
-1.53
-0.77
0.51
-0.98
-0.19
0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
733.545

>  <PUBCHEM_SHAPE_VOLUME>
229.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
