57172177 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 8 8 8 8 8 7 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 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 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 21 21 21 22 22 22 23 23 24 25 25 26 27 28 28 29 29 30 30 31 14 15 12 38 13 39 5 16 21 14 17 18 18 19 17 24 20 24 26 27 47 20 48 49 13 14 32 15 33 34 16 35 36 37 19 40 20 22 41 42 23 43 44 25 27 45 26 28 29 46 30 50 31 51 31 52 53 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 12 2 14 13 32 2 1 13 3 12 15 33 1 1 14 1 6 12 34 1 1 15 1 13 16 35 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 -0.6291 0.0183 0.0706 -2.5939 -2.6298 1.5527 3.2894 1.5857 3.4013 -2.4036 4.9124 0.7569 0.3357 0.3707 -0.9073 -1.2334 2.0434 2.334 3.1196 3.8086 -3.9786 -4.1291 -3.2266 2.3309 -2.0036 -1.5078 -3.4456 -1.2685 -0.3089 -0.0674 0.403 1.818 1.1157 -0.0644 -1.7733 -1.1259 -0.597 0.2963 0.8768 2.1596 -4.2611 -4.6286 -5.1711 -3.897 2.0319 -4.2478 -2.3049 5.2177 5.3961 -1.6176 0.0594 0.5055 1.3399 1.3956 3.6515 4.9059 2.1988 0.7599 0.624 -0.7117 0.615 -0.773 -1.8923 -1.9437 3.0106 3.52 1.5296 2.6944 2.5705 0.2556 0.0182 -0.5724 -1.0941 0.4664 -1.0266 -1.5017 0.0495 -2.2142 -2.4467 -1.3189 -2.685 -3.1293 -3.3693 -3.5869 3.1907 3.2966 1.1605 3.1015 3.5402 1.8493 3.2515 5.3622 0.1458 1.0485 0.7582 -1.2509 -1.5861 0.285 -0.8321 -1.9062 -2.1857 -2.3106 -2.5221 -3.2972 -3.732 -4.118 0.3257 2.4601 0.0306 -1.8345 -1.5963 1.0955 1.5067 -1.3333 -2.1897 2.1453 -0.7503 1.4205 0.0557 1.3624 -0.2222 -1.7 -0.1247 2.0435 0.1521 -0.9381 -1.2625 -0.9914 0.1211 -2.3077 -0.0257 1.259 1.4671 -1.1318 1.4937 -0.9121 0.3814 1.6197 -0.6817 2.2984 0.3162 -2.1964 -2.222 3.3017 0.3259 3.103 -0.3774 -2.0949 -0.7344 -1.9053 -3.3235 2.004 3.151 0.1827 -1.5585 -2.1473 2.5002 -1.7613 0.5288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036860D100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.8326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.982 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11244481 83 18052545657407099509 12712778 12 18190719982927920458 12788726 201 18337118882492918662 13947920 24 18191049922352074518 14114207 22 14473339231462895439 14251740 79 18193003616859816382 16752209 62 18260824869493845390 20600515 1 18199205016863661848 20764821 26 18340763767121462590 20775438 99 17547830307034585887 20905425 154 18049140208383127895 22907989 373 18190767261684769446 3493558 16 17044257923823332435 35225 105 18193535801772326182 484985 159 15332410725992515454 5283178 26 18267325264268864491 6287921 2 16462520065535853946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.73 6.27 5.37 2.3 0.63 3.59 -0.13 -3.59 1.61 -0.58 -0.59 -0.38 0.35 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 2 61 4 104 130 127 105 51 39 31 93 13 80 74 16 40 102 112 77 97 86 131 49 115 91 48 58 59 73 20 32 129 9 35 101 114 26 121 12 113 25 92 63 87 37 29 60 1 62 119 120 5 68 109 132 19 88 54 96 78 71 15 103 126 52 64 76 107 111 7 27 75 124 79 83 95 28 6 53 81 99 56 67 23 94 118 117 116 70 45 22 110 24 43 34 38 33 69 46 3 65 36 50 11 72 89 41 18 57 17 44 106 14 42 128 85 123 8 122 84 10 100 125 21 90 47 55 82 30 98 66 108 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.56 10 0.03 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.28 22 0.18 23 -0.18 24 0.47 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.28 40 0.15 45 0.15 46 0.15 47 0.27 48 0.4 49 0.4 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 17 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 24 cation 5 1 12 13 14 15 rings 5 10 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 24 rings 31 4 4 0 0 0 0 0 1 3