5283344
  -OEChem-06042102453D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.3479   -2.8021   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    2.2873    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.1624    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.4761   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.1225   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.5249    0.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5084    1.1807    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    1.2027   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.4615   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.4367    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    1.4421   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.6802   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.0083    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -1.6409   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.3160    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.9661    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.2646   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.4539    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.3015    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    2.0332   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    0.3772    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.1187   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    2.1411    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4514   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -3.4788    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.4606    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    1.3916   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  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  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283344

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 -0.14
11 0.5
2 -0.57
24 0.15
25 0.4
26 0.15
27 0.06
6 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00509E1000000001

> <PUBCHEM_MMFF94_ENERGY>
3.4945

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411699842251175551
122479 349 18333735710350695800
12500047 106 18341047501831200146
13618510 140 18339922606540984185
14123255 52 18409728426350271337
14123260 362 18334863856794706524
15501527 16 18411423933979673360
15775835 57 18334856095514456888
1741750 31 18412261735653146298
177051 138 9439400229300923072
17834072 32 18410013247349546956
18342897 96 18343576348120144903
20645477 56 18341902938767452274
20645477 70 16988581091056045550
20671657 1 18121218684182906959
21426921 1 18267304429245374622
21499 59 18338508630677338309
21524375 3 18337944602381449651
22182937 141 18341620351283741281
22926399 65 18413389860685623896
23402539 116 18268421524532798231
23403322 49 10087642589259533572
23500284 214 18408889529053449617
23557571 272 18199479920709182462
27216 239 18260553367568157897
59345606 38 18335697213641771349
6430166 295 18409726258061563536
8199 26 18410856538328951144

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.06
2.44
0.67
6.73
0.64
0
-7.02
0.35
-2.28
0.02
-0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.313

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
