1693
  -OEChem-07212422483D

 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  3  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>
1693

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000069D00000001

> <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

$$$$
