5352459
  -OEChem-09042104413D

 33 32  0     1  0  0  0  0  0999 V2000
   -0.7712    0.4972   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    1.2464    1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.3632   -0.7036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727   -1.4610    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.4737   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    0.5653    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.3389    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.4712   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -0.9918    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    1.3064    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.6509    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.1180   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -1.1741   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.8355   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.0141    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -2.0942   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    0.9586   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.1488   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    1.2629   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -1.7680    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -3.1439    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -2.7955    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    0.8242   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.0933    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -1.6177   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685   -1.3490    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.3603    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    1.0227    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.3916    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.3844   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -2.2267   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.8602   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.5877   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352459

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
86
101
7
139
165
155
115
1
133
96
94
176
217
223
135
158
138
195
98
207
92
97
140
175
84
126
89
116
5
76
166
183
68
141
180
131
199
82
93
48
123
150
197
51
184
20
172
91
143
219
3
213
110
16
57
128
182
90
178
179
177
12
203
32
28
109
87
54
171
154
38
13
118
205
72
232
44
104
62
70
218
230
60
211
83
225
214
188
209
59
231
4
111
52
105
103
30
22
23
106
42
159
204
148
80
100
149
41
45
25
192
119
221
201
147
229
134
227
163
88
136
49
66
127
200
185
164
85
144
99
95
67
65
153
117
224
55
19
73
208
168
132
102
34
33
146
187
64
162
152
151
40
186
69
174
27
9
212
121
228
77
79
43
81
53
160
37
113
196
193
167
75
47
6
35
107
50
156
130
56
74
61
21
24
206
124
190
145
39
36
26
15
31
226
137
11
222
216
46
215
198
17
29
210
169
18
181
173
191
122
161
78
63
125
157
194
170
120
220
142
112
114
108
10
202
129
189
8
71
58
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
2 -0.57
29 0.15
3 0.06
30 0.15
6 0.66
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0051AC0B00000002

> <PUBCHEM_MMFF94_ENERGY>
4.6144

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17748829609192406028
10803635 8 17822565032457717518
11046707 91 18342458119304428552
11458722 379 18261111872362640970
11543360 7 17603872260024437164
12555020 224 18409439276673256463
12596602 18 14476951290648990742
13081056 2 8862950497825416000
13214271 11 10879995770171356001
14123255 52 9223238437929477848
14251710 61 18337113478833177778
14252887 29 16702026340707843014
15880784 105 16630233788484955678
17834074 16 18411138052250426858
17870717 6 18261114058200008911
18915474 69 18187933906367223710
193927 3 18201450176969280422
19433438 28 10519711115617438556
200 152 17703781540129538173
20281389 69 9079105654116454558
20281475 54 18410300232943066360
20325693 3 17530679909994135343
20374829 77 18261105258360372474
20432913 95 16917069945411827030
20621476 51 17630035199063363326
20645477 56 7925910396076856464
20645477 70 18201992257486602668
20671657 53 18340491161310818624
20871999 31 17240483636573444546
221490 88 18190748720421689642
22485316 2 18259979379823020688
22959321 60 10807939275402352212
23402539 116 17418085499899821213
23402655 69 16950278473636022692
23403322 49 18411699902243697558
23559900 14 18410566327789719800
27216 239 10159707897527911719
4921388 177 16805328833248846811
559249 180 18198902517805817916
58051976 100 17676482869782609495

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
11.05
1.85
1
12.69
0.94
0.11
4.89
2.66
-0.84
-0.43
-0.78
-0.05
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.107

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$