1898062
1
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34
35
36
37
38
17
8
8
8
7
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
2
3
3
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11
20
38
20
6
10
11
7
8
9
21
22
23
24
25
26
27
28
29
12
30
31
15
13
14
16
32
17
33
19
34
18
35
18
36
20
37
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
1
15
11
34
19
37
20
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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19
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22
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38
4.841
-2.0707
-5.1769
-3.1614
-0.3626
0.121
0.5205
1.3367
-0.992
0.3623
-1.4736
1.4832
2.6164
1.3759
-1.9526
3.6572
2.4167
3.5574
-3.2604
-3.8381
1.2428
0.9968
-0.3189
1.0961
2.1819
1.7354
-1.8382
-0.6089
-1.3856
0.6459
-0.3262
2.704
0.5244
-1.2554
4.54
2.3269
-3.9709
-5.5455
2.6277
-1.5421
2.1149
2.9948
-1.3649
-2.7169
-2.8493
-2.9859
-3.7206
-0.6152
-0.8935
0.1947
0.4511
0.6812
0.4731
1.2049
1.4349
1.6967
0.7516
2.0627
-2.078
-3.8207
-2.7905
-3.0641
-2.3137
-3.9809
-3.679
-4.7472
-3.5602
-1.2026
0.1077
0.0737
0.5037
1.2348
1.4014
1.81
-0.0042
2.991
-1.0535
-1.3089
0.0182
0.5998
0.2568
0.0083
-1.4658
0.9013
0.3309
1.2811
-0.4485
0.6968
1.4595
-0.6009
-0.0854
0.9168
-1.1435
-0.3846
-0.1688
0.1904
-1.7549
-1.6468
-2.1632
1.9672
0.7359
0.6541
-0.3602
0.2872
1.3416
2.1553
1.7344
2.4744
-1.2442
0.2362
1.52
-2.1598
-0.4921
0.2607
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
001CF64E00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
71.2227
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.503
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10382601 240 18042405742306457720
10465860 228 18265893562368618129
11582403 64 15549887756466771978
11640471 11 18187637063639202024
11725454 13 16412625074286634434
12173636 292 18194395817423082326
12422481 6 17688274951760461922
12500047 106 18271246148730008492
12617007 42 17340694002697768735
12788726 201 17902508517037242770
13134695 92 17398382028038412095
14123255 52 18410294709383112553
14713325 29 18121231019460798042
14955137 171 17977668615040341938
15163728 17 18339378408346225172
15342168 16 18335698296221592789
15534591 1 18410291458018548749
15906896 17 18193835066324605070
1601671 61 17621598315535366778
16752209 62 18196924689719226842
16945 1 18052248789515792362
17134986 127 18410578344585513252
1741750 31 18338232773212129488
18785283 64 18191024504097644035
20157964 124 18118955903087522517
20671657 1 18196093231611586863
20739085 24 17904190439405207554
21524375 3 18334848433376976073
21756936 100 17605286266606923252
2255824 54 18051411773715384783
22907989 373 17977662340108395006
23366157 5 18191581943945835803
23419403 2 17545379220257596690
23557571 272 17474379657559520216
23559900 14 17975134241465415459
23598291 2 18042389400472887242
298252 57 18409448115462510408
3091708 16 9409987185014045051
394222 165 18261670376818618050
474 4 18334852767220627649
6992083 37 17896304986791927756
7364860 26 18055348037858160883
7808743 9 18265055906449882440
81228 2 17694780027179616043
84936 182 18128815252963460665
9999458 23 18263086504719224743
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
390.87
7.57
4.35
1.28
0.99
2.46
0.04
-10.49
0.77
-2.91
0.15
0.81
0.29
-1.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
797.757
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
227.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
17
5
14
8
12
19
11
13
1
18
6
16
10
7
3
15
9
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.18
10 0.44
11 0.62
12 -0.14
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.18
19 -0.14
2 -0.57
20 0.71
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.57
5 -0.66
6 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
4 6 7 8 9 hydrophobe
6 12 13 14 16 17 18 rings
20
0
0
0
1
1
0
0
1
1