46499176
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
6
6
6
7
7
7
7
8
8
9
9
10
10
10
11
11
11
12
12
13
13
14
14
15
16
16
18
18
19
21
21
22
22
24
24
24
25
25
25
26
26
27
28
28
29
29
30
31
31
31
23
31
17
27
30
20
8
17
36
16
20
42
8
9
32
33
34
35
13
14
12
15
24
15
18
20
19
25
21
37
22
38
39
17
26
19
40
41
23
43
23
44
45
46
47
48
49
50
27
51
28
29
52
30
53
54
55
56
57
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
16
6
17
26
27
51
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
4.7183
-1.4719
-4.058
0.4537
-0.8975
-1.6233
1.0157
-0.1061
2.0026
1.8253
0.2514
1.2705
1.7964
3.1213
1.3156
-2.2767
-1.5219
-0.3032
0.2063
-0.2913
2.709
4.034
3.8278
2.9657
1.8001
-3.5679
-4.4725
-5.8023
-6.2323
-5.1347
4.4461
1.544
0.5917
-0.7886
0.301
-1.0563
0.9307
3.2914
1.7471
-1.1084
-0.2321
-2.1726
2.4871
4.9032
3.8347
2.6808
3.2811
1.7004
2.8523
1.2544
-4.0083
-6.3953
-7.2187
-4.9644
4.4617
3.5134
5.2541
0.1119
2.3907
-1.0484
0.4976
2.9651
-0.1704
4.3817
4.1269
3.243
-3.478
-1.7164
-4.2644
2.2049
3.2288
-2.2041
1.0199
2.1848
-2.5027
-3.7768
-0.3587
1.1527
2.1766
1.1386
-3.9782
-5.6309
1.2163
0.2116
0.3693
-0.8735
-1.7021
-0.916
5.3047
4.5617
4.9834
4.0066
2.7608
2.2046
4.0308
-1.5937
-2.1504
-4.3734
-0.9482
0.3787
2.1707
-4.1887
-4.8855
-3.2413
-6.2765
-5.5815
-6.1132
2.1979
1.2641
-1.1331
-2.7293
-0.5302
-1.4419
-1.6507
0.7781
-2.3652
0.6058
-1.2346
-0.1963
-0.4294
0.4716
-0.5322
0.5528
-1.0056
-0.4983
0.0042
1.4614
-0.2803
-1.2569
-0.5882
-1.1543
0.5116
0.7627
-0.7643
1.5369
-0.2045
0.7039
-1.8303
0.2923
-0.2678
0.3099
0.6246
1.1477
1.1151
1.7296
0.2015
1.4682
-0.5507
-1.5427
0.7864
2.1184
-0.9936
-2.0467
1.1493
1.5583
-0.0791
2.2637
-0.8564
-1.1984
-2.3727
-2.5772
-0.5863
0.5909
1.1108
-0.4344
0.4963
1.5038
1.4026
2.7545
1.498
1.6518
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.07.16
02C5856800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
87.053
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.674
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11115154 58 16187738907337018487
11513181 2 17696200574764705310
11756154 5 18334844001677570042
11763715 3 15719952406463359805
12788726 201 17401209972187488967
13692114 37 17763192732241330215
14114211 80 18197234730824161996
150020 26 18195503953397917456
15775530 1 18044643218905507725
15815584 197 18124860279969419430
16728300 4 17751892797611941554
17818456 19 17185599564164398871
20028762 73 18127406985175193639
20101258 96 17836944299412370971
20739085 24 18335143149965428197
22956985 138 18262799553670111779
23559900 14 18116719504577602711
392239 28 18412832404153305243
42626532 9 17402896618044865307
469060 322 16469253942938325889
79837 15 17764032763124110131
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
604.53
9.66
7.39
1.53
13.81
4.88
-0.23
0.18
4.57
-7.32
-0.93
-0.52
0.12
2.13
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1294.359
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
333.9
Conformer
RMSD
7
2010.07.16
1
Diverse Conformer
ID List
6
2012.02.08
1
205
86
126
121
179
94
169
171
162
207
144
200
141
199
181
203
11
208
111
73
201
177
198
132
96
143
197
176
173
175
140
110
59
54
159
63
78
7
102
145
188
120
52
210
30
154
95
109
28
62
35
25
160
192
190
122
128
85
117
119
168
184
70
71
138
80
158
148
32
186
125
65
75
174
64
163
202
101
104
206
112
129
33
150
183
15
49
180
74
165
51
153
123
57
135
116
47
100
170
46
21
89
194
108
107
146
139
84
69
88
157
185
137
6
131
60
196
118
127
77
97
189
98
37
14
209
83
204
79
76
178
142
56
58
166
4
134
113
114
115
44
39
10
195
38
172
8
68
191
161
40
53
48
124
5
61
67
99
164
187
82
9
167
147
156
81
45
27
103
92
12
136
152
34
130
149
41
66
50
151
105
106
3
155
55
93
31
193
87
91
2
29
23
24
72
16
26
22
20
18
17
90
182
43
36
13
19
133
42
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
44
1 -0.36
10 -0.14
11 0.09
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.12
17 0.62
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 0.08
24 0.14
25 0.14
26 -0.11
27 0.09
28 -0.15
29 -0.15
3 -0.28
30 -0.01
31 0.28
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
5 -0.73
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.54
7 0.14
8 0.3
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 27 28 29 30 rings
6 10 11 12 15 18 19 rings
6 9 13 14 21 22 23 rings
31
0
0
0
1
1
0
0
1
10