24792892 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 58 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 19 19 19 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 28 28 29 14 24 29 18 7 8 12 13 14 44 15 18 45 9 30 31 10 32 33 11 34 35 11 36 37 38 39 13 40 41 42 43 15 16 24 46 18 21 22 20 21 25 23 26 47 23 48 49 27 50 51 52 53 54 55 28 56 29 57 58 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 15 6 14 16 24 46 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 46 47 48 49 50 51 52 53 54 55 56 57 58 1.2998 -3.4911 0.372 4.9856 1.6414 -1.3503 5.4743 5.4428 7.0025 6.97 7.5483 3.5258 3.075 0.8578 -0.6119 -1.1237 -1.7734 -0.8095 -4.0205 -3.5821 -3.1161 -1.3352 -2.2394 -2.5351 -5.4533 -4.5317 -3.0864 -4.4701 -4.6658 5.1675 5.0701 5.0315 5.0917 7.4087 7.3408 7.3735 7.2847 7.2847 8.6419 3.0692 3.1502 3.422 3.455 1.1902 -2.3338 -0.4586 -3.4768 -0.2939 -1.8814 -6.0989 -5.7542 -5.6345 -4.9882 -5.3169 -4.0268 -2.5641 -5.2297 -5.5332 -1.6326 -2.3695 0.9045 0.0508 -1.5796 -0.6191 -0.2866 1.3854 -0.2575 1.4691 1.0913 -0.0273 -1.4803 -1.6487 -1.7643 -3.0022 1.7746 0.6512 2.6386 3.8842 1.5837 3.0203 4.0751 -3.3289 2.4107 5.0282 -4.5799 -4.376 -3.0151 -1.294 0.4082 2.1598 1.6034 -1.0512 -0.4662 0.7973 2.4845 1.8602 1.0565 0.5129 0.4526 -2.0467 -1.9804 -1.5948 -0.7321 -3.8583 0.6346 3.1869 5.0386 2.5953 3.0641 1.3792 5.2717 4.7907 5.9334 -5.5256 -5.1271 -2.381 -1.6526 0.2426 -0.4689 0.5206 0.6388 -0.1217 -0.8236 0.9327 -0.8784 0.9355 -0.4235 0.5687 0.6011 -0.5057 -0.2347 -0.1158 -0.1156 -0.2465 -0.3189 0.1308 -0.4419 0.3338 0.4569 0.1335 -0.6737 0.2712 0.2858 0.5024 0.4669 -1.1204 -1.5719 0.2718 1.9488 -0.2384 -1.8998 1.7039 1.2016 -1.1601 -0.3707 -0.2705 1.4827 -0.2674 1.4992 1.5491 0.1006 -0.2156 -0.828 0.5973 0.8098 0.1911 -1.499 -0.9957 -0.6937 0.9963 0.6266 0.2467 0.6639 0.5774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4F3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.9164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410010997498937874 10411042 1 18122344855089641451 11056379 131 18410015459268130434 11062273 19 17615693272680591583 11135609 187 18118394048366800429 11445158 3 16557066894609584712 12788726 201 18118138084666905678 12925494 130 18340763729279289642 13383665 225 18263948651501727766 13540713 4 18201731617766075430 138480 1 16392677339562877739 14068700 686 18342183293222637278 14190465 44 18267564859150951528 14395042 24 18260553368138019193 14790565 3 18051128095119978905 14849402 71 17618222810601441938 14955137 171 17905329876648533714 15198563 99 18339921623256847903 15328684 2 17750494292400844192 15338160 23 18408887347252150746 15400415 2 18050003290403916689 15684970 41 17688043323916673482 15775530 1 17914633673554864982 15968369 153 17985814059034462668 16087824 20 18410011040848939695 18608769 82 18340206388284079904 19427546 62 17978228262469308897 20238998 120 18195243545631704667 2132832 1 17970071247590161148 21360443 126 18408317778939080612 23845131 108 18193835938455888041 23929065 36 18411417353604102438 2747138 104 18117847818256481570 283562 15 18261387896878413362 3552219 110 17751651067967311870 3627633 1 18266458892129560199 4058900 60 17982174409300854089 4409770 3 18335414691167657695 5912855 24 18260823783099475546 5969126 39 18270392927285199391 6673363 416 17976837690162709868 6677587 24 15727494966673459479 6695519 79 17836397885758793281 7808743 9 18409727323139749488 9981440 41 18191876617589156177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 16.21 7.03 0.92 34.81 0.13 0.09 -7.07 -0.14 -17.57 -1.16 0.76 0.04 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.766 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 107 54 23 71 53 27 62 101 38 26 66 87 102 21 60 42 73 43 81 44 90 92 105 85 108 65 16 80 84 78 50 57 55 49 46 63 28 34 75 25 47 96 52 35 39 83 88 31 48 24 18 77 40 100 67 32 41 82 64 58 56 17 19 98 68 109 30 89 15 106 69 37 70 51 59 29 74 97 13 99 45 36 86 5 93 110 22 7 14 95 76 91 61 12 72 20 10 94 6 103 104 8 9 79 3 4 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 12 0.27 13 0.3 14 0.62 15 0.12 16 -0.11 17 0.09 18 0.54 19 -0.14 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 4 -0.81 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 58 0.15 6 -0.54 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 2 24 27 28 29 rings 6 17 19 20 21 22 23 rings 6 4 7 8 9 10 11 rings 29 0 0 0 1 1 0 0 1 4