1549025
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    1.9922   -0.3087   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    1.2190    1.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -1.1181   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.4025   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.6810   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.8391   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.8106    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -2.1449    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    1.0751    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.4028    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.5008    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.9666    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.8474    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    1.6158   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.6093   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.3922   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    0.7185   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.9627   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.9489   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.2751    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -3.1484   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -1.5154   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.2073    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -2.2350    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.1587    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.4873    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    1.5619   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.7841    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    0.1498    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    0.8342    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.8944    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.8830   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.0185   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.5358   -0.5646 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>
1549025

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <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>
0017A2E1000000A2

>  <PUBCHEM_MMFF94_ENERGY>
26.0053

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
12808571 1 17917426471838189903
13380535 21 18335426768125044638
13693222 7 18409720785946141740
13764800 53 18271247226075599449
14142880 1 18118957224992963580
14817 1 18053401060400240631
15775835 57 18341331115216678324
15881359 60 16805597075536624831
16945 1 18046335349588015735
17357990 137 17702091470145017226
17834069 17 18334869280995288977
17834072 14 17313388942019576507
18981168 100 18131066069398238690
19837323 101 17846491577777211998
20653085 51 17060622200202401709
20671657 1 18335704901717198246
21501502 16 18335416889653005218
21524375 3 18271805670719032087
22802520 49 17703524263082832572
22959321 45 17895203241517439676
23419403 2 17043804019031510646
23526113 38 11887084597947425445
23557571 272 15911889877884159270
31174 14 17825672145022582571
3286 77 17825952516118916611
430814 3 18411421691626553316
58245506 1 11959722746677372505
58245506 38 18059283262867005058

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.87
2.36
1.45
0.3
0.89
0.19
-3.37
-0.77
-0.1
-0.25
-0.07
-0.25
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.361

>  <PUBCHEM_SHAPE_VOLUME>
169.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
