49786905 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 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 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 2 3 3 4 4 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 33 33 35 35 35 11 14 18 34 35 5 9 12 6 10 18 30 47 32 34 10 11 13 36 37 18 38 39 21 22 17 19 16 17 23 20 24 40 20 41 42 25 43 26 44 27 45 28 46 29 48 29 49 28 50 51 52 31 32 33 53 54 34 55 56 57 58 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 0.8262 0.1219 -6.2274 2.4138 3.3171 4.3623 -1.1983 -3.9467 2.8535 4.0943 2.0549 1.1617 4.9858 -0.0407 -2.1655 -1.8296 -1.26 -0.0142 0.2896 -0.5979 4.5884 6.2527 -3.3972 -2.7352 5.458 7.1223 -4.2848 -3.9546 6.7249 -2.5022 -3.5968 -2.7284 -4.866 -4.9865 -6.2954 1.8685 2.6317 1.2557 1.0002 -1.498 1.2175 -0.3199 3.6075 6.5782 -3.6769 -2.4979 -1.1435 5.1492 8.1088 -5.2345 -4.6462 7.4021 -3.4733 -1.956 -5.7299 -5.9587 -5.7166 -7.3418 -0.278 2.5985 1.7545 2.1678 3.091 2.4423 2.2686 2.0868 0.9057 1.103 -0.3275 2.5731 0.0811 -1.3116 -2.3844 -3.4447 -1.3253 2.4873 -2.3543 -3.4146 -0.795 -0.0409 -2.4144 -4.5036 -1.7932 -1.0389 -3.4744 -4.517 -1.9152 2.1312 1.9144 2.2089 1.7838 1.8769 1.858 -0.3399 -1.2136 3.6117 1.9475 -0.5092 -2.4109 -4.2196 -0.7135 0.6329 -1.609 -5.3292 2.2013 -2.4747 -1.1342 -3.4851 -5.3419 -2.6923 1.845 2.373 1.6145 2.8436 1.0617 1.7394 0.166 -0.7443 -1.0318 0.8411 0.4741 -0.0277 1.1691 -1.3018 0.5846 0.0327 0.8899 1.4303 -0.417 0.3464 -0.1564 0.7188 -0.3315 0.4699 1.207 1.3929 -1.4271 0.1534 -0.8306 0.894 -1.8666 -0.286 -0.6445 0.2161 -1.2961 0.6364 1.4662 -0.7284 0.9135 -0.4637 -2.449 1.9718 0.6028 1.767 2.3147 -1.01 1.7656 2.0702 -1.8898 0.9426 -1.5068 1.5618 2.183 -2.6539 0.1583 -1.1715 0.3606 -1.6383 2.5436 -1.4657 1.547 -2.7876 -2.929 -2.7454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B01900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.3958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339363080425753112 10119406 146 17984999098276443910 10190108 129 18115606945013748923 10864689 126 18337104541264950957 1100329 8 18265318530746286883 11991303 11 17968389982468496627 12422481 6 18056223468600639939 12788726 201 17975402826570142187 13911987 19 18190453871149421781 140371 6 17685781624197134672 14866123 147 18411142437037620107 14931854 50 18268406037571195727 15276724 80 18194971965789937595 15392192 29 17843710797713713964 16067689 391 18131348596695282575 17138139 8 17770182181819547349 17627616 140 18119526540130277915 17909252 39 17908428300546949584 19301676 85 17981620260242474198 19311894 1 18341619204437536209 19958102 18 18266466399848412478 20775438 99 18057013952471680340 21279426 13 18411980273624608508 21307412 95 18128274302565726638 21583282 1 17531534153140742206 21703447 108 18268987777848333146 22440779 20 16666320967348154026 23559900 14 18272367590545571032 23576562 1 18114468950067706492 244849 19 17560223851682815848 3383291 50 18341055133445150115 340366 18 18187096052748266972 4058900 60 18192711138567426117 513202 73 18189632698861117915 59755656 520 18335135354551715903 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.77 15.4 5.84 1.55 14.55 4.64 0.49 -0.57 8.05 -7.7 -1.14 -0.88 -0.23 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1495.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.7 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 62 48 7 64 32 57 42 83 90 36 22 63 56 55 17 59 79 93 89 16 52 65 24 12 34 75 46 26 73 70 39 21 41 66 92 72 10 28 88 49 58 91 77 61 25 82 71 29 11 18 51 13 84 87 45 37 6 20 27 5 81 19 94 3 78 60 15 33 47 30 8 76 35 14 80 69 31 86 54 43 74 4 85 23 53 2 44 67 68 40 9 50 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.36 10 0.17 11 0.46 12 0.32 13 0.05 14 0.08 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.12 31 -0.15 32 0.16 33 -0.15 34 0.39 35 0.28 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.23 7 -0.55 8 -0.62 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 7 donor 5 4 5 6 9 10 rings 6 13 21 22 25 26 29 rings 6 14 15 16 17 19 20 rings 6 15 16 23 24 27 28 rings 6 8 30 31 32 33 34 rings 35 0 0 0 0 0 0 0 1 2