60194026
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43
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2
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13
6
14
21
37
1
1
2
5
10
1
2
3
4
5
6
7
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10
11
12
13
14
15
16
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59
-3.4833
-3.8365
2.7226
3.1175
1.4707
-2.5903
-1.0633
-0.1478
0.2323
1.1017
-1.4493
-0.1389
-2.6975
-1.3339
-4.6677
-3.5316
0.9024
-4.4731
-5.3431
0.2904
-3.3088
2.587
2.2956
3.6741
1.0069
3.0227
2.3866
4.8692
5.9771
2.4084
0.9126
1.8232
0.3846
-0.3818
-1.4806
-1.5369
-3.3296
-5.3199
-4.9581
-3.517
-4.9761
-6.4141
-1.7516
-4.1363
-2.5763
2.8187
3.9766
3.2739
0.4537
4.097
-4.2258
5.279
4.5555
5.6167
6.8157
6.3491
3.1432
1.6859
1.9471
-2.9588
2.3255
-3.2239
4.8248
-2.2076
-0.9072
2.4695
-1.0756
-1.8526
-1.68
-1.537
0.4707
0.5783
1.1478
-1.0645
-1.7317
1.3867
-0.5877
-1.779
2.6439
1.0224
-2.8391
1.3063
-3.031
3.8155
2.4709
3.7061
-3.7383
-4.0145
6.0601
-2.4754
-0.9775
-1.2585
-2.7273
-1.2191
-2.6286
0.9303
-0.4775
0.336
-0.7617
-2.7465
-1.655
3.2093
0.3638
1.0301
0.3566
-2.0515
-3.6222
4.7447
2.4006
2.5863
-3.1344
-4.6931
-4.6544
-4.5215
-3.082
6.8423
6.065
6.3149
0.0859
-1.8048
1.6676
0.7179
0.0328
-0.5732
-0.2136
-0.5867
0.6982
-1.2658
-1.2684
-0.3931
-0.6398
-0.4331
0.7677
0.0611
-0.1069
2.1772
1.9014
-0.0094
-1.9675
0.5073
0.0959
-0.5159
0.2633
0.3695
0.4493
0.1017
-0.9051
0.7867
-1.9946
-1.6892
1.604
0.9333
-2.3176
-1.2549
0.1814
0.1278
2.4679
2.6557
2.2207
2.0084
-0.1855
-2.253
-2.7822
0.0462
-0.9028
-1.3474
0.3205
0.522
-2.6568
0.9208
0.542
-1.7168
-0.4178
-1.3413
1.004
1.61
-0.1736
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CEA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
73.212
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.081
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 17472121887646225154
10382601 240 18267879461062898051
10411042 1 18340206276314814854
10906281 52 17837491843492181821
1100329 8 18122342367976198189
11297750 10 18187085036325366581
11578080 2 17604415328542526071
12293681 160 17397804805829830941
12788726 201 17545022819581389371
12988421 55 17909538807180629545
13140716 1 17979077411436042617
13540713 4 18187356650067669677
13540713 5 17988364901211971991
138480 1 18411974750687114332
14363568 33 18411423938205607562
14444916 359 18050015690591308388
14790565 3 17834399295093313017
14955137 171 18340496555942729718
15081414 286 18413387640493324674
15420108 30 17986402307094350319
15927050 60 17981615080469086830
18393751 57 17617662502511577449
19591789 44 18049716614162872404
20028762 73 17115798171992237895
20101258 96 18195813968495885818
21796203 349 18050044096740321691
22182313 1 18041270059081157327
23559900 14 18338218380544475631
283562 15 17190658399868168471
3418910 222 18265907870097138894
44280117 145 16033244394357796124
5171179 24 18408599262764142987
58807428 26 17977948213194809369
7808743 9 17044852721913222770
79837 15 17401773419645558050
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
578.97
9.58
7.44
1.48
1.3
8.97
-0.08
-10.87
-1.97
-12.48
-1.84
1.85
-0.36
2.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1250.347
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
319.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
16
18
19
14
5
20
6
21
17
7
15
4
12
2
10
3
11
8
9
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.57
10 0.22
11 0.3
12 -0.16
13 0.48
14 -0.33
15 -0.1
16 0.63
18 -0.2
19 -0.2
2 -0.68
20 -0.15
21 0.28
22 0.57
23 -0.15
24 0.06
25 -0.15
26 -0.15
27 0.08
3 -0.57
30 0.28
38 0.1
39 0.1
4 -0.36
40 0.1
41 0.1
42 0.1
43 0.27
46 0.15
49 0.15
5 -0.51
50 0.15
51 0.4
6 -0.66
7 0.03
8 0.16
9 0.22
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
4 5 8 9 10 rings
5 7 12 14 17 20 rings
6 17 20 23 25 26 27 rings
6 6 8 11 12 13 14 rings
30
1
1
0
0
0
0
0
1
1