70452405 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 8 8 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 28 28 29 31 21 22 10 44 18 22 29 48 30 49 30 12 13 18 16 24 11 20 22 15 17 16 17 14 32 33 16 19 18 21 34 23 25 26 35 36 37 38 24 27 28 30 39 40 41 42 43 29 45 31 46 31 47 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 10 2 20 11 22 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 -5.6819 -4.1115 -2.2119 -6.4218 6.6912 4.847 4.1431 -0.8782 1.1795 -4.3695 -3.1534 -0.7597 0.449 1.3704 -3.2966 0.6555 -1.8314 -2.0896 2.7422 -4.7652 -4.6466 -5.5654 3.3489 2.5251 3.5243 -3.648 4.7454 3.1485 5.3373 4.1846 4.5387 0.4966 0.581 -1.723 -5.0434 -5.6491 -4.9525 -4.6363 2.8788 4.2884 -3.271 -4.0311 -2.8183 -4.8574 5.3992 2.5477 4.9892 7.0871 5.2756 -1.0169 2.0512 -3.1997 0.8061 2.0328 -3.7016 -2.0498 -1.3377 1.5791 1.0546 0.1879 0.0196 -1.9623 -0.8003 -1.1252 0.3623 0.7933 -1.9999 -0.7276 1.7462 -1.7506 0.2789 0.5227 1.6567 -1.9711 2.6317 0.6615 2.884 1.9048 -2.5461 3.0154 -2.3999 -2.7303 1.8513 1.0155 2.3759 -1.8641 -2.7458 -2.7552 -1.7857 3.3232 3.247 2.0566 2.6753 -0.1857 3.7709 3.991 1.1631 -4.0738 0.3853 1.2105 -0.6664 1.4662 -0.0689 0.2935 1.6831 -0.3487 0.1015 0.2186 0.041 -0.0991 -0.5258 -0.3516 -0.2137 -0.1014 0.0903 -0.4315 -0.4019 -1.0883 -0.3049 0.7585 -0.1965 0.0536 -0.6707 -1.6017 -0.2351 0.254 -0.0302 0.5658 0.2145 -1.5275 0.2422 0.2978 -1.8579 -0.9214 -1.3502 0.1515 -1.0835 -1.4342 -0.8424 -2.4244 -2.0212 1.2188 -0.4221 0.4475 0.3761 -0.2497 1.0936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043304B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259989292639376977 10411042 1 18051134692970681734 10595046 47 18342176712925758383 10906281 52 17970077836492089652 1100329 8 18338795607344306826 11135926 11 18337661002070881828 11405975 8 18411981338760888059 11578080 2 17604691289181966894 11595378 159 17385991876096983581 11756154 67 17979637832577691670 12107183 9 18124881148713766347 12403259 415 18335141956096005685 12788726 201 17275117093349819697 13073987 5 18410296912885575123 13140716 1 18410576175685453667 13583140 156 18188503461352631769 13785724 45 17982459191956608094 14739800 52 17917418882900341784 14790565 3 18341900687977703271 14849402 71 18333733537983454256 15196674 1 18412263930460705143 15250474 111 18271512208405060038 15475509 35 17023463045496415570 1577012 14 18202567268193539497 15927050 60 18339080518706681134 16112460 7 18270411498581011897 16992752 21 17977953381128273702 17349148 13 17774720866121894763 17492 89 18410854390740314775 17844677 252 18336831888050495069 1813 80 17022623078383367548 18608769 82 18196094567441868275 21033648 144 18410569604559200941 21033648 29 18337096909198106877 21133410 171 16906312465338669774 21236236 1 18199750413670840455 21315764 268 18335981995853777429 21421861 104 18261100864904384170 21781055 127 16629420055016789387 21859007 373 17678439880121208173 22393880 68 18272093863578475412 23559900 14 18131357375908738670 25147074 1 18200865270589459470 335352 9 18267866086176198535 3411729 13 18410857690102372846 350125 39 18340770437369515405 3545911 37 18341898536236388020 3680242 22 18341620269584248307 376196 1 17485080036518894336 4073 2 18189623902472423250 4093350 32 17275107215863801278 4144715 1 18262246533918111571 4340502 62 17676206901096559866 5104073 3 18409454682768348875 59755656 215 18411140272843432260 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.92 14.85 3.77 0.99 2.58 0.94 0.07 -4.38 2.54 -3.81 -0.16 0.79 -0.15 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1327.473 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.43 10 0.48 11 -0.14 12 0.08 13 0.44 14 -0.14 15 -0.12 16 0.34 17 -0.15 18 0.62 19 -0.14 2 -0.68 21 0.42 22 0.66 24 0.31 25 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.66 31 -0.15 34 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.45 49 0.5 5 -0.53 6 -0.65 7 -0.57 8 -0.47 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 30 anion 5 8 12 13 14 16 rings 6 1 10 11 15 21 22 rings 6 23 24 27 28 29 31 rings 6 8 11 12 15 17 18 rings 6 9 14 16 19 23 24 rings 31 1 1 0 0 0 0 0 1 3