6532
  -OEChem-09042102523D

 40 39  0     1  0  0  0  0  0999 V2000
    1.3141    0.2808    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -1.1275   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.8578    0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9358   -0.3150    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    0.6158   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -1.5161    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.7214   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.2851   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    1.1439    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.0089   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    0.6022   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.0234   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.1594    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -3.0565   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816    1.1811    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -0.6884   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -1.1566    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    0.2514    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    0.1197   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    1.4779   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.7647    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -2.1817    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.1360    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.1919   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    1.0167   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    2.0676    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    2.9018   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    2.3656   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.3743   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    3.0489    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.6068    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    2.4934    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -3.5580   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -3.6701    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    0.4828    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    1.3870   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    2.1205    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.5040   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.2001   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -1.3931   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6532

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.28
14 -0.3
15 0.14
16 0.14
2 -0.57
24 0.15
26 0.15
3 0.42
33 0.15
34 0.15
5 0.14
7 -0.29
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe
3 8 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000198400000002

> <PUBCHEM_MMFF94_ENERGY>
30.5458

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18187361064830118325
11759241 127 18333731317132084285
122479 349 18116155648059085920
12616999 72 18202281369142148451
12824470 246 11527131974382780876
12892183 10 13768198428245257805
13955234 65 18269559347268737611
14004458 79 17551798448592904990
14415576 193 18410858720288102829
15906896 17 17900549178911234114
170605 34 18334296439927396307
17834072 33 18272928324474799685
18186145 218 18186799162669083317
20231682 184 18260270754256087622
20645477 70 18337107861458832287
20820808 20 18202282493885432114
21069387 34 16701201715408205764
21250096 35 9151180839459439221
21524375 3 18334856151538805912
2255824 54 18126007066260121671
22620623 9 17486499483605704695
22892500 29 17530960246319377998
23382010 3 17703224138967745810
23402539 116 18059849593223757220
23402655 69 18343585131328433893
23557571 272 17699290185612183856
23558518 356 17687455080704790120
298252 57 18340770441801574554
3060560 45 18341615854558457998
4047638 21 18334581221839020849
43658 37 18341611585260810136
449060 62 18260552220732859181
474 4 18113905978517771301
4990 188 17132119056400943517
57100710 29 17826797233275928948
58051976 378 18200307719826394135
6333272 397 17894354409945840521
633830 44 18187366532201984951
7364860 26 18268430135577852590
81539 233 18334013878350385543
9999458 23 17240771666102901938

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.46
2.6
1.22
9.99
1.11
0.13
-5.63
-0.49
-1.83
-0.47
-0.6
0.12
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.183

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$