58449199 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 8 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 25 25 26 26 27 13 10 19 20 15 22 38 12 20 11 23 24 27 24 44 45 9 13 28 29 14 17 16 18 14 15 13 16 32 30 31 33 23 34 21 35 21 36 37 39 24 25 40 26 41 27 42 43 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -1.5484 -5.7923 3.6761 -3.9966 2.4139 5.9749 3.9329 -1.4978 -0.1276 -5.2331 2.2419 -3.4224 -2.1062 1.0054 3.4794 -3.9644 0.0087 -6.1074 -7.0124 -5.1628 -7.2325 4.7658 1.2897 4.9264 5.7445 6.8383 6.9061 -1.4309 -2.1673 3.4037 4.3341 0.9219 -3.4855 -0.8535 -5.9569 -7.6197 -5.6754 2.9526 -8.1101 1.4502 5.6963 7.6133 7.7387 3.4749 4.0761 -0.2932 0.7836 -0.0455 -0.6423 -3.0405 2.8094 2.3364 -1.722 -2.1838 1.273 -1.9809 -0.1613 -0.6891 -1.5172 -1.2896 0.7538 -3.2782 2.1883 1.3752 -0.1665 2.2523 0.7852 -3.6631 1.9718 0.4358 1.2718 2.4366 -1.2963 -2.5896 -1.1135 -1.9578 -0.6594 1.1109 -3.8196 2.7489 1.1275 -0.5091 0.2659 2.8712 -4.5101 -0.4743 1.0203 3.1227 1.5989 3.2174 -1.3953 0.6823 -0.0719 1.1621 -0.6486 -0.4105 -1.5169 0.5638 0.1394 -0.4758 0.1733 0.0031 -0.3691 0.5927 0.6397 -0.8209 -0.7076 -1.0184 0.8853 1.4811 -0.1564 0.1239 -1.0687 -0.5735 1.0478 1.2434 0.4961 1.5728 0.6161 1.7202 0.4747 1.2527 -1.7258 -1.0815 -1.9307 1.7455 2.3944 -0.7096 -0.2809 -1.7277 1.6377 1.9583 0.6113 -2.0376 -1.9964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037BDD2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967254200063146873 10673678 19 18342741801493727546 10939801 23 17969226797360724172 11823591 26 18273207608295691066 12107183 9 18335687344608850242 12422481 6 17821727251836510324 12975358 362 18189916244265908473 13911852 28 8790885185567980159 14117953 113 18411139117792771820 14123256 34 8358261457888807072 14251764 75 18410574032950102816 14294032 229 18200032996090535942 14565420 104 18187925045217404355 14747282 540 18333734611536583492 15183329 4 15195571186339862897 15519825 34 15936700375488010025 155225 6 18335426819718036508 15803439 3 16415201221614815134 17134984 74 12679458690786766548 17810953 82 18408042914365119580 19302320 297 18187367649189628068 1979834 28 18260275118058957532 2026 5 8935000365592764529 20691028 202 18268706289707801440 20715895 44 18411698799191288232 21033648 29 18113626667998992531 21033650 10 14620524393859758099 21298829 104 18412824689907452560 21365058 113 17482004340806526126 22849339 104 15266761309381000351 229767 8 11676528104392416592 23516275 100 18261948553409567533 23522609 53 17130718176351759953 23559900 14 17388838379048264127 25269216 80 16486396811611313845 270888 7 18412823612123212810 2748736 6 18412256250953795360 2838139 119 18338509854716741094 312425 54 16515401867515581858 3411729 13 18334857186372885619 34797466 226 18270684135353868367 397830 11 18260842488272574867 474113 269 11602823528066507849 5219985 13 18411699915508700158 5364581 5 17895767304458559073 5718773 13 9079118860307316400 5874358 3 13985240968108832969 59682541 52 16702030742827782166 6034566 193 18343862234471672887 6327066 14 18341047501704684062 636775 8 8285935613991453768 6608658 132 17060341782410327321 6712543 237 16153701016484330041 7970288 3 8718557103348989504 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.89 20.94 3.94 1.23 4.68 2.02 0.01 -24.99 4.07 -3.72 -1.31 0.24 -0.12 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.5 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 89 30 62 104 102 15 69 95 56 45 11 85 103 80 58 44 21 90 99 105 6 68 57 97 75 73 22 33 40 66 39 2 61 7 42 87 16 38 4 79 41 76 83 5 34 35 60 28 49 78 17 10 96 63 92 36 98 94 54 71 67 3 77 48 88 24 19 53 20 52 82 14 31 101 8 47 74 37 50 93 64 23 86 9 32 13 25 81 27 26 51 59 55 43 65 84 18 12 100 46 91 29 70 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.2 11 0.17 12 0.19 13 0.49 14 -0.15 15 0.51 16 -0.11 17 -0.15 18 -0.15 19 -0.3 2 0.29 20 0.4 21 -0.15 22 0.1 23 0.16 24 0.41 25 -0.15 26 -0.15 27 0.16 3 -0.87 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.2 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 2 4 20 cation 5 2 10 18 19 21 rings 6 2 4 10 12 16 20 rings 6 5 9 11 14 17 23 rings 6 6 22 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 6