12380
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
53
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
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
8
3
4
10
11
5
12
13
6
14
15
7
16
17
8
18
19
9
20
21
22
23
24
25
26
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
5.509
-0.0348
-1.3442
1.2131
-2.5926
2.4909
-3.8664
3.7354
-5.1104
0.0019
-0.0296
-1.3715
-1.358
1.1909
1.2087
-2.6119
-2.5493
2.5167
2.4744
-3.8389
-3.9269
3.7635
3.7059
-6.0086
-5.1855
-5.096
0.5949
0.3235
-0.4704
-0.5606
0.4143
0.2824
-0.4288
-0.5991
0.4437
0.9488
1.0059
-1.1203
-1.129
-1.1642
-1.2565
1.0413
1.0888
0.8691
0.9986
-1.0703
-1.0875
-1.303
-1.1911
-0.1796
1.0776
1.0905
-0.0432
0.0626
0.0625
0.0062
0.0443
0.0395
-0.0287
-0.0576
-0.0856
0.9633
-0.7964
0.9459
-0.815
-0.9091
0.8539
0.9437
-0.8195
0.9663
-0.7917
-0.9174
0.8454
0.7816
-0.9792
-0.1356
0.8037
-0.9688
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000305C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-2.3478
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.312
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18259985972180971699
114248 4 18410856568250829682
14123238 8 18131350812829042044
14251718 22 18343582970848860910
15501527 16 18337392639455771757
17834072 33 18059572537789278796
17834076 25 18410573989462262176
18342897 14 18409448094109038144
20605781 2 18411417341405100120
20645477 70 18058735698188597582
20719005 15 18412545409895672904
20767249 13 10881399841839949688
20767249 213 18334013917100075604
20828058 44 12324248273229873120
22485316 2 18408884035885385818
23402539 116 18261105292382585431
23402655 69 18272647918211599261
366044 4 18333449850265578291
42788 4 18410012139199849196
59345606 91 18412543219367588328
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
197.15
12.98
0.88
0.66
1.08
0.02
0
2.39
-0.45
0.29
0
0.18
0.02
0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.757
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
137.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
129
34
30
176
37
105
107
86
26
14
154
19
5
180
147
8
120
41
177
152
64
89
45
124
48
63
122
10
66
25
6
172
11
165
169
158
15
79
54
71
119
40
179
51
61
13
31
111
65
117
3
76
163
113
94
49
39
70
36
162
73
12
175
53
4
137
50
2
125
118
23
56
149
153
32
35
160
127
143
67
90
166
27
47
69
7
106
99
131
132
83
145
148
141
58
22
44
60
77
87
97
59
116
9
140
135
75
168
43
62
178
20
72
170
29
156
100
173
46
21
17
128
108
159
55
109
93
174
161
171
96
38
139
101
104
103
134
123
42
92
68
74
133
88
16
121
138
33
24
82
110
151
102
95
146
136
98
115
150
80
130
164
142
57
85
84
114
91
78
52
155
112
28
167
18
81
144
126
157
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
2
1 -0.19
8 0.19
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
4
1 1 hydrophobe
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
9
0
0
0
0
0
0
0
1
1