18218221
  -OEChem-09042101443D

 33 32  0     1  0  0  0  0  0999 V2000
    3.3447   -1.6709   -1.4936 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.8863    1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.9364   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    1.3079    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.0274   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.4262   -1.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -0.0887    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    0.1403   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.2242   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2144   -0.3968    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.4301   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767    0.2110    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -0.0614    0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9183   -1.4107    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    1.1119    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.7390    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.9883    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.6945   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    0.6593   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    2.2802   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    1.6722   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    1.3356   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    1.0447    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.3454    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965   -0.7131    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.0306    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    0.3895   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.5000   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -1.3395   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.4926    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -2.2333    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -2.8876   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    2.6898   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218221

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.57
13 0.36
14 0.23
15 0.66
2 -0.57
27 0.37
28 0.36
29 0.36
3 -0.65
32 0.18
33 0.5
4 -0.57
5 -0.73
6 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0115FCED00000001

> <PUBCHEM_MMFF94_ENERGY>
21.0281

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16153423944118109051
11543360 7 18272362109829216687
11715629 250 18187074044892126213
12616999 72 17703791439923614870
13081056 2 18260267426184096749
13675066 3 18260266352194261953
13760787 5 17561081380716396511
14115302 16 17489586749142752278
18186145 218 18335708208520301939
19026448 4 18335424560522397419
20281475 54 16917341533321094135
20523700 14 17489586809308925382
20645476 183 17632292444826189319
20645477 56 18411135878790967465
20645477 70 18131356275948821790
20871999 31 17702654609509665927
212847 35 17561083579570866945
22485316 2 8934991569403802497
22854114 59 17167858664992994057
23402539 116 18188477082027619392
23402655 69 18341892995802286268
23557571 272 18116445914538569442
23559900 14 17131826591003849138
3545911 37 18341614845135349120
4047638 21 18408324384376943347
449060 50 18411136969580843773
4990 188 18261679177148961067
522135 26 18131355184979291774
5281201 14 18411421670167710293
633830 44 18410009893295976359
7164475 11 17273706364075682888
90127 26 18334020454267147073

> <PUBCHEM_SHAPE_MULTIPOLES>
284.97
9.68
1.66
1.24
6.72
0.14
0.03
1.87
0.88
-1.99
0.56
0
-0.21
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.042

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$