16617
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.6703   -0.4312    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -2.6974    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.1008   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -0.2739    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.1698   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.0545   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.5060    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -1.3698   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.2630   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    2.2525    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    1.2800   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.6119   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.1092    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    1.1384   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.3818    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -1.0504   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    0.7460   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -0.3367    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.8349   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.2012   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.4704    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.2557    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -2.2735   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.2282   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    2.1825   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.4232   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    2.0669   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    1.5865   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.3683   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.3336    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    3.2055   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1265    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    0.1580    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    1.1629    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    1.9148    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  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
M  END
>  <PUBCHEM_COMPOUND_CID>
16617

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 3 9 10 hydrophobe
4 5 6 8 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000040E90000005B

>  <PUBCHEM_MMFF94_ENERGY>
14.4965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18412826872003403385
10382601 240 17749377196728330720
10465860 228 18340489950272004707
10681291 71 18335715965157632404
10980938 120 18187361030095690813
11137873 295 10664102251316048889
13705890 14 14045733854793325702
14123255 52 18411417332287846173
14123260 362 17846502496275103577
14251764 38 17482258719203922208
15775835 57 18409166648944053468
17357990 137 18262503888484854346
1741750 31 18267862968224775800
177051 138 8574440832571804472
17834072 14 9655296973708298503
1798214 55 18410011065352978437
18186145 218 18413393150266549844
19107657 9 18343866606505422769
201361 129 18341334388176696475
20233049 118 18059565863199143600
20539926 19 18409172142223062381
20671657 1 18340205189592909559
21041028 32 17905604406868179402
21501925 9 10953751009972867383
21524375 3 18335976562277263503
22182937 141 18196095662325914129
22485316 2 8358259246054508823
23380061 81 18338518534471249379
23532345 1 18335699382953261221
23557571 272 17843406442855113884
251288 83 12973898047179897020
7832392 63 18336825407071368244
8199 26 18266739258635748580
94968 8 10087636013711809972

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.39
2.28
1.12
5.66
0.55
0.07
-5.15
1.03
-1.02
0.06
0.19
-0.24
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.944

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
