23354059 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 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 14 14 15 15 16 18 18 19 19 20 20 21 21 22 16 17 13 8 8 9 13 23 10 11 12 10 14 12 13 15 16 17 24 18 19 17 20 25 21 26 22 27 22 28 29 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 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 4.3691 4.9501 -1.984 1.6641 1.6232 0.2785 -0.3291 1.7614 1.318 0.9993 -1.3002 2.0387 -1.0447 2.6459 -2.6933 3.3699 3.6728 -3.5469 -3.1518 -4.8591 -4.464 -5.3176 0.5122 2.8898 -3.2013 -2.4978 -5.5235 -4.8213 -6.3392 1.302 -1.3543 -2.7851 2.8576 2.7808 -2.3917 0.3426 2.227 -1.4605 -0.1034 -0.5181 0.831 -2.0132 -1.8919 -0.0181 0.409 -0.9513 -0.421 0.856 0.0504 1.3276 0.9248 -3.3789 -2.9501 -1.0972 1.1755 -0.2622 2.0078 1.292 0.1024 0.0161 -0.2844 -0.9937 1.1998 -0.1184 -0.0066 0.0846 -0.0534 -0.0115 -0.0498 0.0408 -0.1539 -0.0441 -0.0058 0.0502 0.0083 1.0211 -0.9915 1.0625 -0.9499 0.0771 -0.1697 -0.0794 1.7987 -1.7986 1.8628 -1.7175 0.1096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01645ACB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.8219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17530686502763738083 10411042 1 17618785752134246719 10967382 1 18411135792923425942 11471102 20 18412261714072775599 11578080 2 17129848672105688995 12236239 1 17489867103754977505 12403259 415 18260546693589912989 12507557 5 18410857638161897379 12788726 201 17846230920692205928 13134695 92 18131061619833595472 13140716 1 18339641264581367098 13402501 40 18188203187884873709 13583140 156 17023445526429971347 14178342 30 17905878537408655048 14341114 176 18334585628929290153 14790565 3 18339089185406995172 15081414 286 18341619209239301416 15099037 51 18411419479581492838 15196674 1 18411136960938356526 1601671 61 18410574011586081596 17349148 13 17704076179017441635 18186145 218 18272655644984332727 192875 21 17918276432986707905 21033648 29 18261659416442509549 21033650 10 15768679532074771017 21267235 1 18339651031738112870 21501502 16 18195809789128748734 21709351 56 18410568479647053855 22289505 5 18265889168606667861 23184049 59 18411139121285437175 23227448 37 18411698824702967223 23402539 116 18060130994922156319 23558518 356 17974280229482970378 23559900 14 18202562900174895730 335352 9 18411418384839644750 34934 24 18411130343010892938 350125 39 18267307714969202555 3524813 1 18187639155293465805 474 4 18271807887386536315 5104073 3 18410570734178168314 5895379 119 15195025828657155913 602551 16 16371020640876157267 7164475 11 17983564492841245999 7495541 125 17967823746801309723 7832392 63 18411976996717860654 9971528 1 17917429783447853054 9981440 41 17338409608308611832 9999458 23 18113903766372022743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.65 9.7 2.74 0.88 4.77 0.4 -0.06 1.81 -0.62 -1.68 0.16 0.69 0.29 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.18 11 0.36 12 0.13 13 0.63 14 -0.15 15 0.09 16 0.19 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.55 7 -0.63 8 0.91 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 6 15 18 19 20 21 22 rings 6 6 7 9 10 11 13 rings 6 9 10 12 14 16 17 rings 22 0 0 0 0 0 0 0 1 2