10445938 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 37 8 6 6 6 6 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 8 3 4 5 7 8 22 23 6 10 9 11 8 12 24 25 26 13 15 14 27 16 28 17 29 18 19 17 30 20 31 18 32 33 34 21 35 21 36 37 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 3 4 5 7 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 37 2.514 0.4687 0.6107 1.8329 -0.6182 2.6992 0.1575 2.0128 -1.9663 2.2705 -0.2394 3.992 -2.9455 3.5735 -2.3648 -1.2023 4.4276 -2.5468 -4.2944 -3.7095 -4.6724 -0.0854 0.5192 1.0962 -0.3358 -0.405 1.632 0.7675 4.6492 3.9312 -1.6951 -0.9076 5.4367 -3.2818 -5.0639 -4.0033 -5.7182 -2.5449 -0.5319 -1.7969 0.1295 0.3552 -0.5654 -0.9227 -1.7391 -0.0365 1.298 1.5994 -0.1498 0.8478 1.7426 -1.2856 2.469 1.0233 2.097 0.4568 -1.6575 -0.7881 -1.81 -2.7292 -1.1152 -0.1141 -1.8428 1.855 1.963 -0.7076 2.6519 -2.0756 3.4303 1.3847 2.7907 1.1199 -2.6371 -1.0809 -1.6111 0.6252 -0.2877 0.5015 0.0984 -0.3361 2.0711 -0.8475 0.1049 1.1139 -0.4049 -0.5993 -0.4072 0.8666 0.6079 -0.9085 0.0155 -0.9103 -0.4012 0.6061 0.1025 -1.1335 0.2804 2.6108 2.6255 2.2279 1.793 -0.5431 -1.2567 1.342 0.9048 -1.3197 -0.163 -1.3131 -0.7913 0.9725 0.0954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F647200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 94.3418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17843122760492554072 10498660 4 18114455661438515325 10608611 8 18338513041039298740 10646746 165 18260824865372665460 10863032 1 18342177713304972300 10871710 139 16679506499666946004 10906281 52 18042704951250866001 11132069 177 18334291011067875513 11552529 35 17489022790441787175 11640471 11 15502674714295613462 11759241 127 18337669814457627988 12173636 292 17971183725993644749 12236239 1 16009024008216093088 12403259 226 18410007694309747940 12403259 415 18271802454432515008 12623949 98 17845675727692542007 128620 24 17967250901438397645 13034934 17 18126277786279306394 13140716 1 17970634210787485313 13224815 77 18187362112569945449 14223421 5 18339078194368822325 14787075 74 17751078217913819265 15219456 202 18413388726328636115 15375358 24 18408036325637399875 15420108 30 16318701728583204931 15635459 17 18411417297954169847 15961568 22 17968380168874797788 16945 1 18189600817191674306 17349148 13 16081088168847417219 17357779 13 18335971065256870397 19141452 34 18342461495497162127 192875 21 15502095245591835103 200 152 17561366166843932154 20344682 1 18339364170787672724 20510252 161 18337950091666425089 20645477 70 17917993841144394438 20691752 17 17241054180097766284 21267235 1 18187933932211016915 21618674 68 18410572881418988741 221490 88 18269843025563605998 22182313 1 18408324367729830687 22802520 49 18268993089831282157 23114952 82 18199474276948270582 23402539 116 18114174280813681426 23557571 272 18333736810004845813 23559900 14 18262516983766403854 238 59 17913742003936322332 2748010 2 18408603639214264487 2871803 45 18334852810027869343 3323516 105 18272091578276039580 34934 24 18187916275631968437 5104073 3 18337107873958743057 57527585 21 18268690809986537724 6287921 2 18269283506951418037 6669772 16 17632302302862791438 6913067 236 18270100422541932031 7097593 13 17101122539323680907 81228 2 18042136387975597001 9709674 26 18339923706015377151 9925002 15 17404856446091492134 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 426.3 8.04 2.41 1.23 1.37 0.26 -0.22 0.29 0.43 0.08 0.66 -0.57 -0.33 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 971.371 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 0.06 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.14 5 -0.14 6 0.09 8 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 5 2 3 4 6 8 rings 6 4 6 10 12 14 17 rings 6 5 9 11 13 16 18 rings 6 9 13 15 19 20 21 rings 21 1 0 1 0 0 0 0 1 2