6437648
  -OEChem-09042104263D

 43 42  0     1  0  0  0  0  0999 V2000
    2.0075   -1.5849   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.2251    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    0.2384   -0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2375    1.5377   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.4358   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.7947   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -0.1780   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    0.4819    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.3459    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    1.3321   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.8615   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -2.2381    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192    1.0414   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -2.1237    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.8845    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    3.0664    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.7550    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.4928   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.2940   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    1.9429   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -2.2825   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.2959   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    0.0132   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -0.3719    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -0.4436    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    0.8482    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    1.2200    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.5682   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.2655   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    1.0286   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.6498   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -2.0210    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -3.3143    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.2568   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -2.7518    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.2079    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.6852    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    3.9983    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    3.1256   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    3.0021    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.6252    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.9146    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    2.6624    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437648

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.29
12 0.42
13 -0.29
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
3 0.06
31 0.15
34 0.15
5 0.14
6 -0.28
7 0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 15 16 17 hydrophobe
4 5 6 7 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00623B1000000003

> <PUBCHEM_MMFF94_ENERGY>
15.2519

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340758308524049677
11615756 256 18410019822706548247
13764800 53 18333453170459920755
13899415 154 18050018980536218187
14123250 116 18130508535456703977
14251745 187 18272921743756642944
14251764 38 18058719351379824904
14787075 74 18187925149214367147
15775835 57 18129380410719748473
18981168 100 18190769499020228839
20112054 60 18341326798858688666
20233049 118 18340474677800732682
20510252 161 17970069052704253411
20539926 19 18334583455480497388
20621476 13 15814526598516088492
20671657 1 18053666871520732023
21141583 151 18130222756822737104
22749437 52 18334852818496595316
235170 7 16415481605327031292
23557571 272 18058724840020695239
44154327 71 18267311937006508977
474 4 18260825947862738215
5048184 11 18268151963484201313
526903 126 18341322315192432473

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.37
3.15
1.5
4.53
0.48
-0.15
2.59
0.45
-2.16
0.33
0.01
0.39
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.281

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$