69135975
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
8
8
8
8
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
2
3
3
4
5
5
5
5
6
6
6
7
7
7
9
9
10
10
10
11
11
12
13
13
14
15
15
15
12
15
8
16
30
16
6
8
17
18
10
19
20
8
9
11
12
21
22
23
24
13
25
14
14
27
26
16
28
29
1
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
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
2.3552
-2.4101
5.6533
4.4328
-3.8157
-4.9872
-1.243
-2.4876
-0.0105
-6.3092
-1.3127
1.1524
-0.1497
1.0828
3.5033
4.5458
-3.9841
-3.7631
-4.8358
-5.034
0.0633
-6.5058
-6.3075
-7.1325
-2.2489
1.9602
-0.2047
3.9198
3.2628
6.3515
0.2219
1.8259
0.0865
1.8579
-0.0821
0.9
-0.2109
0.6127
0.3979
0.1856
-1.5893
-0.3715
-2.3589
-1.7501
-0.386
0.6603
-0.8199
-0.5898
1.6458
1.4475
1.4708
-0.5409
-0.3445
0.9067
-2.1058
-2.3885
-3.4331
-1.1168
-0.8487
0.7481
0.6185
0.2587
-0.7866
-0.0379
-0.1807
-0.2014
0.1164
0.0795
0.3528
-0.4307
-0.0856
0.3874
-0.0512
0.1855
0.0279
-0.2526
0.6119
-1.1503
-0.9909
0.7476
0.5122
0.3642
-1.3885
-0.443
-0.2706
0.2313
-0.2023
0.7289
-0.9373
-0.9797
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041EEE6700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
36.058
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.584
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11796584 16 13470683750486961661
12815109 37 8862940576139758292
13533116 47 16805592617123110960
14528608 73 18412539912343016805
14911166 2 18202563986110453664
15501527 24 18273207608675077173
17834072 8 18412552003113623302
1813 80 12463298033138442400
187816 3 17775287161812622427
200 152 11240002243566524610
204376 136 18408323285150392483
20602899 9 16272211911422871183
20645477 56 18339078297991466856
20871999 31 18199743816073962454
21524375 3 18409446968785506122
21637258 2 14117508823167408725
22218785 32 18131071532739102766
22224240 67 13695591083221132992
22620623 9 16915927660089154447
23253445 4 12685098107183915326
23402539 116 18342452673011532567
23402655 69 18272363123699863949
23536379 177 15051736378198104579
23559900 14 18202284745503291016
26918003 58 11743835871825372700
293599 30 18409448093892662847
3071541 37 18338515240152549866
3472631 163 18189626097749357556
3545911 37 18260551121120699342
366044 4 18410572890161968907
3759504 43 18187083991968422675
4340502 62 16805324375352167227
474 4 17749115504022611348
474229 33 18410012143864335051
4990 188 17632579331451078039
5207 217 18334573573203945039
5486654 2 18412823591054649159
57003041 33 18335136475817728677
58051976 378 18413110541576449231
59755656 520 17749384884145245459
69474 34 12252190692108703774
81539 233 18188485779152147779
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
305.8
11.94
1.81
0.69
1.93
0.62
-0.01
-5.65
-2.82
-0.41
0.02
-0.12
0
-0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
624.122
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
176.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
2
83
76
118
70
3
28
74
58
38
5
110
36
33
35
109
71
97
117
103
20
24
108
56
12
107
10
57
104
120
69
62
88
53
52
77
19
47
96
94
82
1
51
50
59
27
90
30
9
49
95
80
13
18
100
85
93
14
11
45
114
40
23
92
17
8
22
32
99
4
54
89
31
98
78
42
86
75
87
7
41
101
64
91
79
48
115
60
66
43
84
29
55
44
67
119
25
34
39
65
72
16
111
81
112
113
21
121
37
46
106
105
73
63
26
116
68
15
61
102
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.36
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.34
16 0.66
2 -0.57
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
30 0.5
4 -0.57
5 0.06
7 0.09
8 0.42
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
6 7 9 11 12 13 14 rings
16
0
0
0
0
0
0
0
1
2