106756
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.1191    0.5145   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.7021   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.7458   -0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6275   -0.5272    0.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5968   -1.8371   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.9215    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.5354   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -0.2336   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.4862    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.5110   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    0.0463   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.2085    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.4615    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -0.9497   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -0.5766    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.9188   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.8063   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.4056    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.0373    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.5545    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -2.3579   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    0.6591   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.2605   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -1.4529    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.5154    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.2314    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    0.9596   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.7670   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    1.0361    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.6907    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.5715    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    1.3775    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3700    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106756

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 1 3 4 6 10 rings
5 5 7 8 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001A104000000CF

>  <PUBCHEM_MMFF94_ENERGY>
21.5892

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16662337432103766091
10857977 72 18264796370170900811
11127187 94 8646772205115571816
12423570 1 11234420921076324143
12824470 246 16371866216804906923
12932764 1 18131639967508296486
13024252 1 17531513343781222775
13294875 104 16600688489222405757
13764800 53 18341339898403595808
14614273 12 17917419951914590326
14817 1 11894707327157617719
15775835 57 18131345293859428810
15852999 172 17970902263505781093
16945 1 18043837336721407845
18219364 16 17846495937443317816
20511035 2 18048890588756748342
20653085 51 14476421312705436750
20871999 31 9295288343743688322
21486144 27 17060071349562197918
21524375 3 17760646962815596453
220403 375 17975686199843399253
22959321 28 18337111288842825416
2306618 200 17917134083423433298
23402539 116 17773011263011812526
23419403 2 16695507550340189495
25610 171 18335713731684681608
27216 239 18342731931869754936
2748010 2 18197794210069241422
305870 269 18270111306559025646
430814 3 14979135565360619411
81228 2 17842556529041953622

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.29
2.02
1.51
6.74
0.66
0.39
0.79
2.93
-1.37
-0.43
-0.12
-0.21
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.779

>  <PUBCHEM_SHAPE_VOLUME>
156.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
