51361203 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 34 35 36 35 8 8 7 7 7 6 6 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 7 30 14 8 10 26 8 11 9 14 27 8 9 23 24 25 11 12 13 15 28 16 29 17 16 31 32 18 19 20 33 21 34 22 35 22 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 7 2 8 9 23 3 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 34 35 36 -6.2023 1.1777 -0.2144 3.0345 1.5484 -0.749 1.5895 2.0292 0.4136 3.2141 2.275 4.0908 2.1914 -0.9694 3.9939 3.0618 -2.2303 -2.8245 -2.82 -4.0084 -4.0038 -4.5981 2.4267 0.7147 0.1058 3.5536 -1.4406 4.8133 1.4703 0.9276 4.657 3.0101 -2.3826 -2.3737 -4.4592 -4.447 -1.8662 3.0923 0.3559 0.867 0.3246 2.1833 2.7055 1.2978 2.9702 -0.4735 -0.7881 -1.4092 -2.11 0.922 -2.72 -3.0663 0.2501 -0.6879 0.557 -1.3188 -0.0738 -1.0118 3.3599 2.7639 4.0195 1.4326 2.6174 -1.138 -2.389 4.0314 -3.4832 -4.0935 -0.9374 1.2562 -2.0466 0.1712 0.7869 1.6069 -1.6874 -0.5361 1.0252 -0.3627 0.2829 0.2844 -0.6799 -0.3096 0.6688 -0.8598 1.1378 -0.9013 -0.3812 0.5999 -0.4945 -1.3387 0.7318 -0.9569 1.1138 0.2695 0.0123 -1.7133 -0.6141 -1.1946 0.2387 -1.6211 1.8994 1.5707 -0.781 0.9517 -2.2998 1.4326 -1.6267 2.0756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB5B300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.9499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18339641148713118111 11140007 195 16630259029859795340 114674 6 18261106430327658971 11578080 2 17915717826548318120 12107183 9 18198073478234823297 12403259 327 15051728690032948439 12506688 2 18408602543834028192 12553582 1 18339353080971533774 12633257 1 16559031606140905699 12778500 126 18271825522822746473 13103583 49 18128271012272312851 13533116 47 18340209717237304979 13583140 156 18198614618349661189 13911852 28 18339080385224695167 14251731 5 18337671914649350839 14251764 30 18270132192605678622 14341114 176 18202290220890507867 14767858 380 18189354454253272966 14863182 85 18118683455472587468 15142526 21 16980105204630744769 15635459 17 17967810600186082715 15664445 248 16805603706649931181 17818456 19 18130797716132608593 1813 80 18341626883833656773 20291156 8 18339641131579642996 20645477 70 18042400399667828269 20715895 44 9943538370994407927 21521721 280 18195251242292603632 21731516 1 18339350864826112876 2255824 54 18265331905190108684 22950370 63 18338808805440833414 23379529 103 18054234224306638678 23466295 7 17549551704051022806 235170 7 16370729201227763998 23559900 14 18261108625799465801 3117164 225 18340496591098611801 31174 14 18339916103838983965 3421961 26 18410854390802780441 345986 75 18131915944852710321 3737641 26 18409735036568463238 46194498 28 17168429393074140911 465052 167 18343310270796700623 5309563 4 18409167671473687659 5486654 36 18338524023655504499 57527585 21 15577852615122609686 7097593 13 18201433726986021853 7970288 3 18338235946998691787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.01 10.31 3.55 1.32 12.45 0.92 0.04 -9.55 -0.95 -3.52 -0.65 0.33 0.1 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 16 37 26 28 21 22 32 29 30 34 20 10 7 3 33 12 23 14 27 18 25 9 36 17 11 5 8 15 31 35 19 24 13 4 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.11 10 -0.15 11 0.23 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.11 26 0.27 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 -0.57 6 -0.73 7 0.46 8 0.01 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 6 donor 3 4 5 8 cation 5 4 5 8 10 11 rings 6 10 11 12 13 15 16 rings 6 17 18 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 2