24881402 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 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 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 20 21 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 15 19 7 58 15 16 44 6 18 21 8 19 52 26 10 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 19 42 43 20 22 18 20 23 26 47 24 45 46 25 48 25 49 27 28 50 51 29 53 30 54 31 55 31 56 57 2 2 1 1 1 1 1 1 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 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 0.0396 -9.7525 -10.7111 0.5686 5.2166 5.8616 -9.4006 5.8711 -4.1853 -5.1619 -2.7374 -6.607 -1.7365 -7.6032 -0.2802 1.9833 4.0747 4.796 -9.0321 2.6803 5.0486 2.6807 4.772 3.6652 4.0751 5.2226 2.9032 3.1481 1.6242 1.8691 1.1071 -4.428 -4.2932 -5.0685 -4.9062 -2.6221 -2.5067 -6.8709 -6.6942 -1.9259 -1.8711 -7.5558 -7.3429 0.1386 5.3046 5.786 2.1952 2.1499 5.8589 4.618 5.1006 -8.8659 3.2924 3.7297 1.0303 1.4669 0.1109 -10.5545 0.4297 0.5112 -0.8625 2.169 -0.8284 -1.4566 -1.0494 -0.6346 1.0378 0.1148 0.7496 0.3813 1.6339 -0.5468 1.3259 2.1944 1.3301 0.4099 -0.2959 1.3047 -1.4826 3.1095 2.2452 -2.0492 3.135 0.513 -1.6514 -2.9709 -2.1753 -3.4947 -3.0968 2.0842 0.9017 0.2619 -0.9311 0.8965 -0.3048 1.4241 0.2599 2.6866 1.5117 -0.4105 -1.5938 2.8541 -0.7556 -2.2916 0.5763 3.8081 2.2773 3.8473 1.3379 -1.7989 -0.9332 -3.2996 -1.8643 -4.2135 -3.504 -0.2148 -0.776 -1.1532 0.975 0.7097 -0.6347 -1.6311 0.5161 -2.6747 -0.0109 -0.7435 -0.4195 -0.3124 0.3232 -1.0056 -0.0021 0.6798 -0.1664 -1.0115 -0.5694 -0.1377 0.6397 1.4684 0.6222 0.8429 1.4396 -2.3117 1.9415 -0.0674 2.1296 0.1207 1.2193 -0.2321 1.0719 -1.8262 -0.5349 -1.5006 -0.2213 -0.5288 0.7746 0.0801 1.405 -2.0926 -0.8085 1.3275 1.4192 0.7138 -0.7732 2.11 0.6119 2.0539 -2.998 0.9399 2.6581 -0.9241 2.984 -0.5872 1.3654 1.6829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18335696152552766938 11408170 132 18042109987455506341 12838863 1 18189330162029756874 13383661 66 15838479675051189078 13533116 47 18411692184946992249 13617811 41 17822010921267884949 13692114 37 18336538404314206978 14017578 113 17749103413331757610 14395042 70 16343123857995378664 14931854 50 18264502702435924870 15001296 14 18200299043733896255 15145343 6 10231480770780998079 17134984 74 18334294262183739867 17492 54 17968959500354867038 20578428 11 18340203098265868932 20775438 99 18129647721422318726 21360442 67 17895195536610277315 21360443 126 17022907882492794219 404807 78 17750249147439465299 4073 2 18195803196881431137 437795 51 18334858333614567087 57828716 16 17346606245083433609 58260988 587 16271347726376215520 59520757 100 17677054680454568994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.45 25.36 3.77 1.8 102.32 1.12 -0.47 4.56 -7.44 -6.6 2.09 -3.07 0.33 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 42 26 99 109 102 3 81 13 35 15 57 74 77 64 92 46 78 98 24 39 88 107 34 59 11 9 33 90 38 37 68 93 20 53 29 84 75 83 49 52 54 47 65 106 18 55 25 67 96 100 62 60 56 101 43 48 87 71 12 108 82 5 41 2 40 89 95 61 73 27 58 32 94 51 19 85 36 45 50 4 31 30 76 86 7 16 66 69 105 103 104 91 17 70 80 72 8 97 28 22 14 44 63 79 6 23 10 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.12 17 0.05 18 -0.2 19 0.57 2 -0.57 20 -0.15 21 0.4 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.42 7 -0.39 8 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 7 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 6 8 18 26 rings 6 16 17 20 22 23 25 rings 6 24 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 6