5126877 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 16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 20 21 22 22 23 24 24 25 25 26 26 27 29 29 29 12 19 7 8 28 29 28 13 19 7 10 11 30 31 15 16 17 18 22 20 32 21 33 13 24 25 20 21 28 17 34 18 35 36 37 23 38 39 23 40 41 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 22 9 40 23 19 41 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 38 39 40 41 42 43 44 45 46 47 48 6.4151 -2.4265 -9.2912 -9.4221 6.0696 -4.6528 -3.1945 -1.0734 1.6807 -5.2891 -5.3545 7.8253 7.4391 -7.3549 -0.2641 -0.4958 1.1229 0.8912 5.4393 -6.6446 -6.7099 3.1468 4.0363 9.176 8.4423 10.1488 9.7889 -8.7687 -10.6801 -2.9535 -3.0087 -4.745 -4.8613 -0.7094 -1.0606 1.7093 1.3277 -7.1278 -7.2222 3.5073 3.6708 9.4644 8.1724 11.2002 10.5595 -10.9446 -11.2878 -10.8662 -1.8601 -0.1962 -0.0732 -0.8908 0.6925 0.5848 0.9281 -0.0522 0.2401 0.0182 0.8349 -0.8684 0.4735 -0.0541 -1.113 1.1558 -0.9658 1.3031 -0.4578 -0.3021 0.5144 0.3959 -0.6264 -1.2504 1.4662 -0.2483 1.093 -0.3863 -0.3555 1.1928 1.7969 -0.1818 1.2749 -2.0544 2.0208 -1.8099 2.2493 -0.7446 0.725 1.4228 -1.649 -2.2956 2.517 -0.5224 1.8586 -0.0523 0.2156 -1.4282 -0.0281 0.005 1.1166 -1.0313 0.1016 -0.3394 -0.4215 0.0208 0.0524 -1.4383 0.8345 0.0022 0.0732 -0.1878 0.4273 -0.3698 0.4433 -0.3539 0.0533 -1.3622 0.9107 0.0685 0.0625 -0.0343 0.1089 0.0024 0.073 -0.1085 1.3189 -1.4596 0.2242 -2.3572 1.6969 0.7377 -0.6997 0.791 -0.6628 -2.2293 1.8453 0.0709 0.0258 -0.0894 0.1641 -0.0248 0.1006 2.3353 0.6108 1.2109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004E3ADD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.7444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18187082845138119837 10162869 55 14345796054487179522 10299344 5 17989485217233217356 11315181 36 18272651247544470097 11409948 35 12031524159772389068 12089408 11 17775282768076987205 12522641 33 17775286053833094566 12664476 115 15626222399640116105 14118638 360 16878216455913687448 14150022 121 16773523170161330889 14251764 18 18130786755106484652 14251764 46 18260548926524266985 14344974 52 15430044287510507316 14937079 2 18113620118786075612 15061470 23 18131349700353963233 15065858 18 17603580824596359396 15131766 46 14637156839624050406 15247644 1 17458348537424476099 15328684 2 17345195498129158202 15510794 2 17313104133657926474 15840311 113 17312827113179480676 15849732 13 17603304851968835326 16120349 18 18408322216410599404 16728433 110 18113337535601910989 18335252 98 18335701616172796430 21150785 3 18410853265405154798 21267235 1 18333450933219601629 21362267 2 17895463843349816652 21362267 20 18409447020632355371 21362267 313 18191581956967349176 21772524 286 17201934630493444513 21792961 116 17240483589940831377 232437 2 18342739611487427694 249057 3 16443069417077297910 3092352 35 17704071798135177246 335352 9 18333733529029529446 335507 130 18341894090850226732 33684 2 18410855460128161792 395649 100 18337388344430849911 4874694 18 14851604379843684801 59520757 100 16226341404042621914 59521270 166 15140955155236133051 6081469 158 12031791358118804874 636775 8 14996575014985870025 6691757 9 16845298271922005175 67123 10 18413388739445627086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 41.93 1.3 0.96 7.61 0.08 -0.06 4.01 3.89 -2.29 -0.01 2.41 0.04 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 134 100 142 118 64 39 115 80 47 123 55 138 136 132 78 88 82 91 65 141 95 86 139 113 58 105 75 69 53 93 17 79 151 87 102 66 125 33 112 22 154 34 21 81 94 83 117 89 70 148 51 62 152 145 96 12 128 45 103 4 84 135 109 49 106 23 72 120 7 146 110 61 36 41 107 13 71 31 124 143 29 38 104 90 16 76 155 37 14 126 77 27 153 15 8 50 28 54 99 122 57 133 149 18 30 147 129 92 52 85 97 46 127 73 116 74 56 20 111 42 3 60 19 35 63 10 98 131 48 24 9 59 137 6 68 44 114 119 5 144 40 130 43 11 101 67 121 140 150 32 108 25 26 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.33 2 -0.36 20 -0.15 21 -0.15 22 -0.18 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.14 7 0.42 8 0.08 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 12 13 19 rings 6 12 13 24 25 26 27 rings 6 6 10 11 14 20 21 rings 6 8 9 15 16 17 18 rings 29 0 0 0 1 0 1 0 1 1