69092929
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
8
7
7
7
7
7
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
2
2
2
3
3
4
4
5
5
5
6
6
7
7
8
8
9
10
10
11
12
12
13
14
15
15
15
16
16
16
18
19
19
20
17
7
8
9
9
11
14
19
17
31
32
18
20
11
12
10
14
15
13
16
17
13
21
22
18
23
24
25
26
27
28
29
20
30
33
2
1
1
1
2
1
2
1
1
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
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
4.6335
0.4468
1.9304
-2.6094
4.7633
-3.9162
1.7103
-0.7493
0.6534
-0.6599
2.5946
1.8021
0.6726
-2.0611
-0.4403
-1.8051
4.0243
-2.7029
-3.8226
-4.4645
2.7677
0.7339
-0.009
-1.0696
-1.0366
-1.7432
-1.7737
-2.7878
-2.2724
-4.2635
4.3143
5.7777
-5.4392
-0.6403
0.0595
1.7367
0.213
1.649
0.8518
-0.5131
-0.6852
1.4216
-2.0403
0.5385
-1.9253
-2.6555
-0.0488
2.4179
-3.0148
0.4571
0.2651
0.7997
1.1135
-2.4175
-3.7397
3.426
2.335
2.3748
-3.6745
-3.6355
-2.537
0.0596
1.0106
2.5593
1.6335
1.5852
-0.0216
-0.0001
0.0034
1.2055
0.001
-1.1925
-0.0028
-0.0012
0.0035
-0.0049
-0.0005
-0.0069
-0.0079
0.0024
0.0072
-0.0064
-0.0019
-1.1755
1.1885
0.0107
-0.0091
-0.0112
0.0377
0.8955
-0.9062
0.8665
-0.9088
0.0237
-2.149
2.1548
0.0095
-0.0059
-0.0021
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041E464100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.9138
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.698
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10382601 240 18195827175324804643
10411042 1 17329711432336542962
10493431 412 18412269457935844193
10967382 1 18410573937938491878
11132069 177 18409722989470080048
11471102 20 18410290268207171301
11543360 7 15697994175988288360
12236239 1 17775284933405291873
12403814 3 17530960319365295661
12644460 14 18187927205849412426
13140716 1 18338796839988812800
13380535 76 18412825780781393702
13583140 156 16588569989878173396
13675066 3 17894634777095120056
14790565 3 18339091414516439080
15099037 51 18410576171801507950
15196674 1 18410856594474476494
15309172 13 18409452470743808451
16945 1 18410575059125448678
18186145 218 18342181020693690351
18219364 16 18408329899547390195
19591789 44 18195253204733571918
204376 136 18409451396706741170
20510252 161 17909829073917952203
20739085 24 18048339759248638609
21524375 3 18408885174262832719
22182313 1 18199208302498553414
231179 274 18040429967045065236
23184049 59 18408609140724518272
2334 1 18050567640557796084
23402539 116 18272645744847481700
23419403 2 14937547753288981357
23493267 7 17530961354394683841
238 59 17756943966746106365
25 1 18410007711062297327
2748010 2 18196092363917481606
335352 9 18410856534582305118
34934 24 18336258024954212528
350125 39 18121787385292170851
4072396 5 18262783078602169856
474 4 18341895147828639659
5104073 3 18337103592572466832
77492 1 17631724955709403491
81228 2 17686331380005676539
8272917 22 18197501719208141925
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
380.82
7.76
2.76
0.86
2.24
1.64
0
-3.71
-0.04
0.12
-0.01
-0.88
-0.13
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
842.729
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
205
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
4
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.57
10 -0.14
11 0.14
12 -0.11
13 -0.15
14 0.34
15 0.18
16 0.14
17 0.72
18 0.16
19 0.16
2 0.33
20 0.16
21 0.15
22 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.37
33 0.15
4 -0.62
5 -0.8
6 -0.62
7 -0.2
8 -0.06
9 0.01
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 2 3 9 cation
5 2 3 7 9 11 rings
6 2 7 8 10 12 13 rings
6 4 6 14 18 19 20 rings
20
0
0
0
0
0
0
0
1
2