70637351 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 16 15 8 8 8 8 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 2 2 2 2 3 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 4 5 3 4 5 6 15 8 9 18 19 10 20 21 11 22 23 14 24 25 12 13 16 26 17 27 28 29 30 16 17 31 32 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 -5.2815 -3.7947 -2.7157 -5.1683 -3.6204 -4.0048 3.613 5.1107 2.7888 5.8953 1.3219 0.8484 0.4384 7.3873 -1.3917 -0.5083 -0.9184 3.2394 3.4639 5.2699 5.4831 2.9036 3.1955 5.5437 5.7206 1.5273 0.7968 7.7762 7.9289 7.6008 -0.8714 -1.5615 -1.7895 -0.1136 0.789 -0.1296 -1.654 0.056 -0.2359 -0.1674 0.7943 -1.1934 0.7929 1.6111 -0.0267 -1.1042 0.7898 1.6096 -0.0283 -1.244 -0.0792 -0.3468 0.8407 0.6171 1.7991 -2.2046 -1.0296 2.2526 -0.6713 -0.114 -1.8471 -1.2929 2.2487 -0.6907 -0.4926 0.1526 -0.5953 -0.7005 -0.3071 1.6345 -0.0631 0.2509 0.7171 -0.5674 0.3668 -0.659 1.0691 -0.2889 -0.2802 -0.9825 0.7456 0.158 -1.1392 1.321 0.0323 1.7944 0.5424 -0.3321 -1.6372 -1.2145 1.8675 -0.5469 -0.8828 0.7681 -1.7827 1.3138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435D72700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.3496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 8790891773868990294 106641 1 13254788070904232903 11128504 68 17458349654326150372 11315181 36 17989488537042529193 117890 112 8935001477888053638 12403259 118 15338846369281228721 12596602 18 17131832075529529882 12670543 26 17313095324415985022 12714333 28 13767927918878858916 13288520 33 18341894091182230277 13675066 3 15339125640723665168 13740256 8 18413108372834268404 13760787 19 14418126335972500289 13862211 1 18187358827315642194 14178000 29 18408603694985841364 14251764 18 13326561978363046160 14350574 20 18412824681912980296 14508225 48 17749106699171389484 14911166 2 17240480325127363537 15209294 21 10663825182342748741 15501527 24 17240484702331793924 15880784 105 18200875179136565995 17834072 8 16950282918568412766 18222031 100 18187639224092115448 187816 3 17022904540791790744 19784866 240 18412265073217249047 200 152 18335133237507397937 20281389 69 10231759989728707214 20374829 77 18334853909666039106 20645477 70 17968932132211379381 20735858 18 12967128332939936901 20871999 31 17022901225029688924 21150785 3 14418136240066779819 21267235 1 18187085087949447771 21637258 2 18059847372656924462 22224240 67 12103845666121674933 23035841 295 18335138682819054010 23379529 103 17827927548414881283 23402539 116 17676207940309788164 23402655 69 13118271573248869093 23522609 53 18123221007149131728 23559900 14 18269547393963250697 23590187 198 18272934937991075971 26918003 58 17489588960865812593 270888 7 8502116053541542631 2767999 5 10231753371110114722 2838139 119 11169918303287563822 293599 30 8718829794990388092 33382 64 18130790032203812106 441001 317 8358262553105454415 465052 167 17989489641181453222 559249 180 18342457041563192415 59682541 35 10375582755409610631 59682541 52 14129334028565849002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.07 15.2 1.59 1.05 15.88 0.19 -0.19 10.67 2.22 -0.57 0.46 -0.51 -0.13 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 658.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 17 59 13 70 79 81 46 45 55 57 58 90 5 65 68 48 87 29 15 85 9 39 69 22 64 37 66 11 6 28 67 19 26 10 23 42 32 71 52 80 12 88 4 35 91 30 3 56 73 83 7 76 24 43 31 40 82 63 16 1 20 77 47 74 34 25 75 72 8 86 54 84 51 36 53 60 38 62 61 41 50 27 49 44 33 14 78 21 18 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.01 11 -0.14 12 -0.15 13 -0.15 15 0.08 16 -0.15 17 -0.15 2 1.51 26 0.15 27 0.15 3 -0.35 31 0.15 32 0.15 4 -0.28 5 -0.28 6 -0.7 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 14 hydrophobe 1 6 acceptor 4 1 2 4 5 rings 4 7 8 9 10 hydrophobe 6 11 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 1