20839205
  -OEChem-05072400403D

 54 54  0     1  0  0  0  0  0999 V2000
    4.7365   -1.7513   -0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.3935    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    0.1135   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -0.4814   -2.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -1.0042    0.0420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3942   -1.4344   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4157    0.4064    0.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4915   -2.6036   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.3107    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -2.2774   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    2.4478    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853   -2.7186   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    3.3551    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -2.3846   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    3.4073    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.7474    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    2.9795    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    3.0302   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    1.6524   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.3001    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.7072   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.6701    3.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    0.3417   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.7723    3.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -1.5082    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.7051   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    0.8285   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -3.3452   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -3.1003   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.0126    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.6382   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -0.1416    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    2.7518   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -3.3679    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    4.3654    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    3.0418    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.7014   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -3.3080   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    3.8480   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.7857    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    2.5494    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    3.4646   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    3.7015   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.9811   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    1.2064    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -3.2554    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    2.0704   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    2.3999   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -2.4599    3.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.0832    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -1.3336    2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.3425    3.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    0.0540    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.7824   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 23  1  0  0  0  0
  3 54  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20839205

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
28
123
152
194
224
18
58
69
233
147
74
229
154
164
52
6
71
65
2
196
57
98
170
138
166
99
172
35
201
117
20
207
143
10
231
177
128
189
221
83
235
36
114
44
11
115
129
234
79
103
199
63
139
203
205
109
180
132
85
3
108
100
61
26
19
219
167
5
80
182
118
94
187
135
45
120
227
27
173
204
34
223
213
216
7
55
134
130
77
145
68
104
218
16
206
191
151
101
228
47
236
232
131
90
46
111
142
127
133
95
141
92
113
84
78
222
82
88
119
220
202
106
137
110
136
42
107
12
156
230
30
165
179
33
22
81
150
112
155
159
215
208
13
72
24
184
181
124
121
190
148
212
14
116
9
169
174
146
21
49
60
41
53
209
158
192
75
186
193
140
97
160
17
197
56
185
163
125
178
217
126
8
195
89
50
91
168
4
226
225
200
43
66
211
23
67
161
32
162
37
144
214
188
64
157
54
198
87
76
38
70
171
176
96
210
31
175
29
25
15
122
51
153
183
105
86
48
93
149
102
62
40
39
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.28
14 0.28
15 -0.29
16 -0.29
17 -0.29
18 0.14
2 -0.68
20 -0.29
21 0.06
22 0.14
23 0.66
25 0.1
26 0.1
3 -0.65
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
46 0.15
5 -0.05
54 0.5
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 23 anion
4 17 18 19 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
013DFB2500000001

> <PUBCHEM_MMFF94_ENERGY>
10.6382

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 135 16449304868252222171
108634 29 18336263449392412218
13165053 68 10953756508749811953
13402501 40 18412255121572503972
20554085 129 17168692048079192479
20764821 26 18268146637761171468
21795232 40 17986103247872839904
4742675 86 18131351860669168024
508706 21 18261962833995321477

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.48
4.84
2.44
2.38
2.54
1.4
-1.03
0.03
0.98
0.02
-3.88
-1.49
3.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.612

> <PUBCHEM_SHAPE_VOLUME>
285.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$