11449
  -OEChem-09042103343D

 24 23  0     0  0  0  0  0  0999 V2000
   -1.3914    1.6490    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.4321   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.4218    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    0.4127    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.4241   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.4334    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.4497   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4247    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.2695   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -1.7682   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.0657    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -1.0869   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.0706    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.0708   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    1.0684   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.0792    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.0605    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -1.0733   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.0853    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -1.0946   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.1734   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.1547    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -2.0999   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -2.1612   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11449

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
195
68
126
194
33
200
196
92
189
150
197
110
177
28
198
6
179
148
184
104
161
119
192
16
181
63
190
82
178
5
205
12
201
135
174
176
106
125
17
136
86
185
3
171
74
7
65
202
188
30
166
44
120
165
37
191
90
54
51
182
167
94
155
35
18
70
204
160
59
105
11
116
62
48
113
112
199
8
31
183
115
55
39
4
29
67
56
107
149
95
156
101
2
102
140
14
127
34
84
87
32
73
80
91
40
89
187
146
43
50
93
203
9
38
83
175
137
152
13
173
180
159
128
157
53
186
58
46
10
47
15
158
45
108
138
75
41
114
169
129
52
57
97
147
25
88
79
172
20
100
164
69
118
168
61
122
60
134
117
154
21
151
85
77
24
42
170
23
49
19
142
111
141
81
66
153
71
36
72
132
22
27
144
145
26
99
78
64
130
96
162
131
76
206
103
139
143
121
98
133
124
123
109
163
193

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
10 0.06
2 -0.57
6 0.06
8 0.51
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00002CB900000001

> <PUBCHEM_MMFF94_ENERGY>
2.6284

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11530482229357056972
11987891 38 18412829062690295742
12932764 1 17385990793474593841
14325111 11 18410573981241592714
17834072 33 18260835938520924500
17834074 16 18343588413010716766
190213 19 17561086912544648458
1986462 14 18410859824400464732
20279233 1 17917718997523270647
20645477 70 16773240561455002974
20828058 44 18413388743946524114
21061003 4 17131834295610474593
21119208 17 18113616781046989396
22485316 2 18409163312202668898
23380061 127 18409163286380117572
23402539 116 18410848863163948998

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
8.38
1.27
0.6
7.29
0.12
0
1.37
0.1
-1.06
0
0.05
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.769

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$