53301275
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32
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6
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11
9
17
2
1
7
5
6
10
32
1
1
2
5
10
1
2
3
4
5
6
7
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11
12
13
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-2.0444
1.3601
-0.0991
-3.339
1.4195
-0.7523
0.7581
2.809
-1.3152
0.7157
-1.432
-0.4666
3.6895
3.007
0.7857
-0.6862
-0.8998
4.4772
5.1589
5.3535
1.6601
-2.8359
-0.7288
-1.3323
1.3995
0.214
-3.474
-2.7211
-2.3101
-3.6059
-4.765
1.2815
3.1245
-1.1377
-2.3757
3.4055
3.6425
2.4266
2.6425
5.751
5.5382
4.8168
4.591
5.11
6.4064
2.6049
-3.4582
-1.6426
-0.7637
2.1305
0.033
-4.5577
-2.3965
-1.4885
-3.8404
-3.5409
-4.4336
-5.1312
-5.2034
-5.0871
1.8583
-2.5607
0.7393
-3.7937
-0.2728
1.0041
1.0196
-0.2658
2.2677
1.5906
-0.2867
2.3174
-0.8153
-1.0535
-1.4754
-1.434
1.169
-1.107
-0.8676
-1.6515
1.5245
-0.371
2.9903
-2.6071
2.1877
2.9165
-1.5387
-2.6535
2.0872
2.8585
-3.7766
1.7469
0.7688
3.1883
2.2141
-1.8306
-0.2329
-0.5906
-2.0828
-1.3272
0.1535
-0.0998
-1.7324
-2.7071
-1.6115
1.0334
0.4762
3.5596
-3.5
2.1542
3.4328
-1.5065
1.1257
2.6645
3.0512
3.8148
2.3013
-3.0455
-3.6283
-4.7636
-2.2257
0.1669
-2.7737
1.2153
-0.1989
-0.4644
-0.0815
-0.5878
0.2615
1.3154
-0.0289
1.4961
0.5375
-1.8851
0.0978
0.2836
-1.9543
-2.2922
0.127
-1.1677
2.3276
0.0389
2.6782
0.708
3.5298
3.7035
0.4593
0.8042
-3.6132
-3.7464
1.2694
-0.7185
-0.7758
-0.3092
0.5195
0.8284
1.4475
-2.6926
-1.802
0.9266
-0.0036
-2.5636
-3.1849
-0.9948
-1.4684
2.2269
-0.2378
2.8093
0.958
4.3334
4.6423
0.4907
-4.1314
-4.0516
-4.7969
-3.217
-3.2952
1.9982
0.2767
1.6171
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D501B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
98.3215
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 18117559527251087413
10721379 63 12975530800451689979
107951 10 16764267318180230332
1100329 8 17986696807957719233
11443803 9 16951675896611321188
11578080 2 18336259136718571068
11582403 64 16541216240294468033
12082328 90 17843992277586792742
12156800 1 17533744252694599889
12160290 23 17197976298586167024
12788726 201 17914645871841454262
13140716 1 18129959943293792026
133893 2 16986286534347491040
14022347 108 17315911350168648315
14787075 74 17841712907391765305
14863182 85 16468119903931306822
15131766 46 15482373345060591458
15420108 30 16840504572891172690
15664445 248 17172648330542835013
15878777 1 12694469141566024405
16945 1 18336279954413835979
17980427 23 16343163380094726691
17980427 26 16840790441065753393
19319366 153 17120021954409739777
20600515 1 18197528223055881623
22149856 69 17104205566757547029
23419403 2 18199733903183753144
244849 19 18056169553876042773
266924 78 16966619165844242605
3380486 145 17560222717932761610
3552219 110 17904522728287280338
376196 1 16758240061889057329
469060 322 17316806206330281346
484985 159 18124897667638683938
497634 4 18195276393710091516
57527295 17 17769907139986499341
57527585 21 17846783984137222892
59755656 520 17765738835786952016
70251023 43 17130394978981775005
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
609.51
7.45
4.43
3.89
6.52
0.57
-3.54
-7.74
-2.22
-3.35
4.31
-3.52
3.52
5.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1340.452
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
327.1
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
3
15
4
9
12
2
14
11
13
5
7
6
10
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.43
10 -0.14
11 -0.14
12 -0.14
15 0.54
16 0.09
17 0.66
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.28
3 -0.57
31 0.28
4 -0.36
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 0.2
7 0.44
8 0.3
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 9 10 12 rings
6 10 12 21 23 25 26 rings
6 11 16 22 24 27 28 rings
6 5 6 7 11 15 16 rings
6 8 13 14 18 19 20 rings
31
2
2
0
0
0
0
0
1
1