8294
 OpenBabel05082101303D

 34 33  0  0  1  0  0  0  0  0999 V2000
    2.1745    0.1222    0.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.8757   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.6417   -0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078    0.1514   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -0.5070   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.7213   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -1.9754    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.3719   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.3796    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.3636    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -3.1880    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    1.2862    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.5555    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.0383    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.3033    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.1659   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.5020   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.6660   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.1624   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.9084   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -1.5304   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.9318    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    1.0819   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -4.0672    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.3458   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    1.9223    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019    0.6979    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.9401   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -1.2930    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.0986    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.0095    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.4622    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    2.1414    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    3.0364    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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>
8294

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.3
12 0.14
13 0.14
14 0.06
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 0.42
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 9 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000020660000002D

>  <PUBCHEM_MMFF94_ENERGY>
30.9075

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411699855093957441
107287 299 18187096035066958151
10922049 32 18338239379103796214
10980938 120 18410292506238664301
12932764 1 18338239267508551943
13533116 47 18190748536255184099
14123255 52 18271521000318659001
14178342 30 18113621222491767859
15502708 68 18336536183841747586
15775835 57 18130782408098720065
15906896 17 17838043068369761078
170605 34 18202564007458741517
18186145 218 18272384099618537092
19049666 15 17825097113405272493
19765921 60 18058724835471961658
201361 129 18342738502990109625
20279233 1 18040151812674095301
20281475 54 10809927171610288045
204376 136 18265047105876705016
20559304 39 18267303123327071951
20645477 70 18200592497717345287
20671657 1 18341895156002167719
20871999 31 10663560225768047808
21524375 3 18128525166761671108
21618674 25 18334571352663473329
21730867 7 18187647976966276835
21731228 192 18264761241617322434
2255824 54 18342739563752489054
22854114 111 18410854347963838277
231179 274 18272650155652521292
23532345 1 18410288104108149905
25 1 18059579147759946880
305870 269 18410565215065668026
474 4 18338794615000938081
495365 180 18337100164935453603
6049 1 17823696357097912685
7364860 26 18340484452671875726
81539 233 18410571799124055812

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.96
2.54
1.17
7.86
1.32
-0.09
-4.03
1.45
-2.84
0.49
-0.14
0.02
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.796

>  <PUBCHEM_SHAPE_VOLUME>
169.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
