6439678
  -OEChem-06042102463D

 53 52  0     1  0  0  0  0  0999 V2000
   -1.3225   -3.5805    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646    1.0996   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.9417   -0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -2.0417   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -0.5806   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.1930    0.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0341   -0.4502   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.4965    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.9835   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -0.5628    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    0.1057    2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    1.4954    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.0393    2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    1.9582   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.6408    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.7479   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.8472   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.8884   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -0.3173   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -1.4585   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.7723   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.4558   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.6573   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.5412    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.5811   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.1000   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.0290    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.8309   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -0.8659    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.0025   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.7890    2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -4.0313   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -0.2986    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.1619    3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    0.6553    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    1.8538    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.5081    3.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5591   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    2.5880   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    3.3653    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -1.4481   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.0973   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    3.7058   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    1.1121   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.0313   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0273    2.0357   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -2.0334   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.7909   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -1.3839   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -2.0034    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.3307   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.7151    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.0204   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439678

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 -0.15
11 -0.15
12 0.28
13 -0.29
14 0.28
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 -0.29
2 -0.65
20 -0.29
21 0.14
22 -0.29
3 -0.57
31 0.15
32 0.4
33 0.15
34 0.15
37 0.15
40 0.15
43 0.15
44 0.15
45 0.15
46 0.5
47 0.15
50 0.15
6 0.42
7 0.06
8 -0.29
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006242FE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.996

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11828532 37 18263364849740650479
13004483 165 18336540513686181890
13083527 12 14908178650970316259
14251757 17 18410856512495681629
17980427 23 17131288912252758880
20465049 17 15574724603014363341
23419403 2 17702927163786711312
23559900 14 18271237309492049989
2637199 183 14923947881227525162
2818148 4 14923938002649790171
445580 13 17774727566956932304
469060 322 15768343000608806446
9862260 156 18337668616520551931

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.22
3.08
2.53
8.67
0.02
-1.28
-0.04
6.45
0.25
-0.37
-0.76
0.69
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.192

> <PUBCHEM_SHAPE_VOLUME>
276.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
