44566630 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 21 22 23 24 24 24 25 25 25 26 26 27 28 28 28 22 27 18 19 27 9 20 25 8 9 11 14 8 10 15 16 13 29 10 30 19 31 12 18 32 20 21 24 17 33 34 22 35 36 18 37 38 23 39 40 19 23 41 42 43 22 44 45 46 26 47 48 49 50 51 52 53 54 28 55 56 57 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 8 9 11 14 1 1 7 8 15 10 16 2 1 8 6 7 13 29 1 1 9 5 6 10 30 1 1 10 7 9 19 31 1 1 11 6 12 18 32 1 1 12 11 21 20 24 2 1 17 13 23 19 41 2 1 22 1 21 14 46 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -2.7842 0.4856 2.1792 -4.968 -1.0251 -0.0437 2.1625 1.4381 0.0389 1.5193 -0.4906 -1.7794 1.9686 -1.0778 1.8478 3.705 2.8776 0.6077 2.1927 -1.4949 -2.8982 -2.5263 4.0729 -2.289 -0.827 5.3396 -4.0536 -4.1776 1.599 -0.1177 1.6849 -0.7151 1.1589 2.5414 -0.8468 -1.0105 2.6659 1.7585 4.0946 4.1669 3.1353 -0.7645 -2.4216 -3.2059 -3.7801 -3.1571 -2.3689 -3.2822 -1.6332 -0.0659 -1.762 -0.5393 5.5703 6.1703 -3.9676 -5.1984 -3.4885 -1.3428 3.9265 -2.6551 -1.4394 -0.2446 0.3011 0.685 0.2858 -0.498 -0.3654 1.7764 1.796 -1.1064 -0.3231 2.108 0.5301 -1.7523 2.7001 -1.7036 1.126 1.0794 -0.2428 -0.8753 3.2284 -0.8685 -1.2942 -1.844 -2.9873 1.0163 -1.5542 -0.1268 2.1936 -1.7955 -0.9706 -1.3739 0.2011 2.783 2.1545 1.2265 0.7753 -2.7818 1.725 1.1397 1.7662 0.94 -0.3516 3.809 3.2056 3.7725 -0.3579 -0.8621 -1.92 -2.317 -0.62 -2.6413 -3.3786 -3.7864 -0.3689 -0.1295 1.4679 -1.1162 1.5319 -0.778 0.0557 -1.2654 0.5651 1.0116 -0.5757 0.268 -1.7246 -1.7471 0.532 -0.0495 -0.6637 -0.0708 0.6922 1.6343 -0.5523 -1.24 -0.4385 0.5465 2.832 -0.5561 -0.411 0.55 -2.0676 0.2988 2.065 -1.5708 -1.9735 -2.6518 -1.9475 -2.7097 0.2484 1.6229 -0.8027 0.9153 -0.929 2.1946 2.2236 -1.354 0.0858 -2.1328 -0.3792 1.0106 1.234 3.4306 3.4036 2.7231 -0.8334 -0.3768 1.5653 0.5192 0.2655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8086600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.3016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18200307706741109932 10948715 1 17471862402675683544 11135609 187 18049726522901286284 11421498 54 17126792077605100579 11578080 2 17605809487653999612 121448 382 17676485025650626274 12293681 25 17536042403985624995 12553582 1 18338506431152974631 12714826 92 17632005377965615039 12788726 201 18270393876788884993 13140716 1 18200026240454684080 13224815 77 17749399100713166170 13544653 18 18060136587254503407 14223421 5 18272362083663923328 14787075 74 18334303097622616372 14790565 3 17115225322455444005 16945 1 18048850142975842500 17349148 13 17530684290781772818 17357779 13 17823148971826663539 1813 80 18059868293252726319 18393751 57 17912056642644596296 20600515 1 14907904945642431371 20691752 17 17676202459531065957 21452121 199 18128234857190077055 23419403 2 17534924157530875937 23557571 272 18129945555448891844 23559900 14 18338223968682095021 238 59 18045230589509970172 3323516 105 18116144657396089383 34934 24 18193841427540299172 5104073 3 18130499731243154690 70251023 43 18339088184573802083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.77 7.27 3.38 1.7 0.59 1.85 0.68 -5.75 -1.63 -1.88 0.47 -0.47 -0.6 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1227.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 10 0.06 11 0.06 15 0.06 16 0.14 17 0.2 18 0.45 19 0.45 2 -0.57 20 0.27 22 0.28 23 -0.28 25 0.27 26 -0.3 27 0.66 28 0.06 3 -0.57 4 -0.57 5 -0.81 53 0.15 54 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 10 6 7 8 9 10 13 16 17 19 23 rings 6 5 6 9 11 12 20 rings 6 6 11 12 14 21 22 rings 8 6 7 8 9 10 11 15 18 rings 28 9 9 0 0 0 0 0 1 2