41684
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
16
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
5
-1
9
1
1
1
2
2
3
4
5
6
7
7
7
8
8
9
10
10
10
11
13
13
14
14
15
15
17
18
19
20
21
21
21
16
18
11
20
12
20
9
9
12
16
24
16
19
18
11
12
13
14
15
22
17
23
17
25
26
19
27
21
28
29
30
1
1
1
1
2
2
1
2
1
1
1
2
1
1
1
1
2
2
1
1
1
1
2
1
1
2
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
2.9371
-3.2229
-0.748
-2.9022
6.3318
5.812
0.4478
2.1449
5.471
-1.9465
-3.1626
-0.7071
-1.9063
-4.3386
-3.0823
1.7582
-4.2984
4.122
3.5157
-3.0725
-3.1534
-0.9891
-5.29
0.3747
-3.0529
-5.2143
4.0247
-2.3535
-3.0296
-4.1312
-1.0475
1.2594
0.9482
1.5719
0.6738
-1.1006
-0.6079
0.8942
-0.136
-0.7673
-0.0874
-0.057
-2.1462
-0.7862
-2.8451
-0.1395
-2.1651
0.038
1.0001
2.0188
3.4811
-2.7228
-0.2637
-1.415
-3.9199
-2.7095
1.8117
3.7494
4.0635
3.7101
0.6259
-0.4866
-1.3611
1.8109
-0.0929
1.0985
-0.0666
-0.8857
0.3558
-0.352
-0.2869
-0.6353
-0.1448
-0.0141
0.1278
-0.2041
0.1931
0.0267
-0.7535
0.6844
0.3604
-0.2224
0.0371
0.5458
0.2808
0.4032
-1.2575
-0.3341
1.2778
-0.0703
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000A2D400000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.3753
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.677
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17988914596220714139
10595046 47 18334858376795945990
10912923 1 18113616794628216984
11036077 4 18336257938453765938
11315181 36 18334012821978269700
12107183 9 17903631887492938170
12236239 1 18113897178166464638
12596602 18 18409442605605012624
13073987 5 18410007746144670418
13167823 11 18260824930140358610
13403585 85 18272927258858660808
13583140 156 17704062989215086514
13675066 3 17846498132451128718
14178342 30 18409175389191925567
14341114 176 18337956800125292176
14420673 8 18193839228818198198
14565420 104 17338463098659972193
15042514 8 18195249038673986383
15326921 28 17685751555511715360
17780758 139 18409440388948076810
17844677 252 18341337768774939688
1813 80 16950568749027389534
19489759 90 18131346397486604232
200 152 18187078503010475334
20510252 161 18343027692334829667
20681677 274 18196650915740067401
21033648 29 16917056746866524458
21065198 48 18335136480023012098
21267235 1 18114467854581805406
21401589 2 17558846000742617577
2297311 6 18271257121859799063
2306618 200 18187358827500258677
23402539 116 18272365412996768767
23522609 53 17824285751793229852
23557571 272 18130794451503308316
23559900 14 18266167504104592729
312423 11 18042136490959457652
4214541 1 18408038515806931406
5104073 3 18409718553148516136
559249 180 18186792556841038122
573450 72 18408317787602634194
67856867 119 18116715316874011636
6992083 37 18114190713574951237
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
391.73
12.11
2.83
0.99
18.94
1.11
0.14
-0.99
2.23
-5.02
0.57
-0.01
0.3
-1.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
827.61
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
220.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
6
14
17
15
35
9
31
23
16
30
7
27
13
12
29
10
28
24
34
19
11
25
33
18
32
20
21
2
26
22
4
5
8
1
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.08
10 0.09
11 0.08
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 0.44
17 -0.15
18 0.12
19 0.08
2 -0.23
20 0.66
21 0.06
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.52
6 -0.52
7 -0.49
8 -0.57
9 0.96
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
2012.02.08
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
5 1 8 16 18 19 rings
6 10 11 13 14 15 17 rings
21
0
0
0
0
0
0
0
1
3