55676195
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2
5
10
1
2
3
4
5
6
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10
11
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17
18
19
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53
-0.7132
-3.9909
-5.6164
3.9105
3.7334
3.844
0.127
4.1397
2.3811
1.1158
-2.1042
-0.884
3.5246
4.8452
3.4507
2.0684
-2.4675
-2.9201
0.8424
-3.6465
4.1923
-4.4624
-4.0992
1.6744
1.1094
0.3215
-0.2435
-0.6375
-3.1023
-6.3927
2.1306
2.8072
4.0717
3.6537
5.3324
5.6036
-1.8034
3.3991
-2.6809
1.4595
4.5189
-4.6802
2.412
1.4011
0.0141
-0.9908
-1.6909
-3.0334
-2.1208
-3.5309
-7.2734
-6.7592
-5.8499
2.5837
-0.0805
-0.9441
1.6312
-1.6474
1.3489
1.9615
-1.4563
2.9842
2.7069
1.117
1.8333
-2.6978
0.3269
1.9281
-2.5239
0.8583
0.6836
3.1329
0.1661
-1.0334
-0.2673
-0.0084
-2.2021
-2.6839
-2.0402
-2.5218
-2.1999
0.3962
-1.3517
3.0961
3.9435
-3.062
-3.4471
0.4002
0.4718
1.2182
1.64
0.8274
3.7202
-0.859
-0.3206
-2.0728
-2.9373
-1.791
-2.648
-2.0878
1.4894
-0.0858
0.1113
-1.8737
-0.4915
-2.0675
2.1702
-2.5435
-0.4607
0.9527
-2.2748
-1.3521
-0.194
0.0056
-0.3495
0.4181
0.3496
0.6364
0.4168
-1.4364
-0.147
0.7385
-0.9721
1.3947
1.701
-1.2487
-1.3148
-0.2037
1.118
2.0373
-0.2618
2.3358
0.0366
1.3354
-3.5522
0.6645
-1.4107
-0.031
1.2937
-0.3732
-2.4134
-0.6602
-1.751
-2.2173
2.444
2.366
0.7347
1.979
2.8249
-1.2772
3.3472
-0.7413
1.5711
-3.5465
-3.4869
-4.5188
0.276
1.235
1.2912
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
03518D2300000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
82.797
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.753
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11135609 187 18337116772983988153
12156800 1 14610321196372879752
12166972 35 17749671762639031802
12597179 24 17697020797918569504
12838863 1 18408879625687527578
13617811 41 17168141287163849447
14114207 22 17246623250196266040
14251757 17 18334579061565377522
14787075 74 18260840275773742283
14931854 50 18336844021654671980
15001296 14 17987789851870681359
15721738 202 17917726707612332387
17492 54 18187941568346325570
1813 80 17774989164550540863
19026451 147 18340474578552735254
20764821 26 18195260020957070194
20775438 99 18200581626860506046
235170 7 17385729101223029964
238 59 18041560243935019556
3298306 158 18187072992667472993
437795 51 18335153024559004547
4409770 3 16182956065799211328
463206 1 18129940199287005140
469060 322 16158264045421454139
59755656 215 18114740538482517723
6287921 2 17769108842883955898
6669772 16 18265329702130049920
9981440 41 15760459875694749209
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
582.82
10.55
4.07
2.52
6.77
0.47
1.36
-3.08
4.62
-3.75
-1.98
1.14
0.03
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1227.16
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
330.2
Conformer
RMSD
7
2012.01.18
1.2
Diverse Conformer
ID List
6
2012.02.08
2
126
93
119
72
135
71
129
150
102
167
170
30
80
55
105
100
101
141
54
89
24
130
134
46
183
33
140
124
81
13
47
182
39
172
139
97
142
99
107
79
36
164
62
155
197
14
58
70
193
196
115
29
76
78
199
194
83
181
109
37
95
96
44
19
75
69
73
190
175
158
160
20
88
94
177
87
151
48
50
111
12
133
171
15
42
110
114
7
161
146
173
149
178
153
137
166
125
157
163
169
116
57
28
185
174
147
31
127
198
32
145
165
18
68
104
192
10
186
17
49
106
51
67
156
60
122
200
16
5
117
191
65
91
103
26
63
61
176
77
187
52
11
132
123
152
159
92
118
154
1
41
168
113
34
136
120
56
143
144
85
90
82
184
43
189
25
23
45
74
66
179
8
38
22
4
112
3
86
64
53
35
180
27
108
84
162
188
138
148
195
40
59
121
6
21
131
128
98
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.08
10 0.05
11 0.05
12 0.33
13 0.44
14 0.36
15 0.57
16 -0.14
17 -0.15
18 -0.15
19 -0.11
2 -0.36
20 0.08
21 0.57
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.36
30 0.28
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.73
7 -0.57
8 -0.73
9 0.24
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 1 7 10 12 19 rings
6 11 17 18 20 22 23 rings
6 16 24 25 26 27 28 rings
30
0
0
0
0
0
0
0
1
4