5283211 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 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 11 45 24 56 24 6 7 25 8 26 9 27 28 10 29 12 30 11 31 15 32 13 33 14 34 35 16 36 37 18 38 39 17 40 41 21 42 43 19 44 20 46 22 47 48 49 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 25 2 1 6 1 8 5 26 2 1 11 2 10 15 32 3 1 8 6 29 10 31 11 2 1 9 7 30 12 13 33 1 1 18 15 44 19 20 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 4.6326 0.0969 -3.7458 -4.6485 4.0803 3.3574 4.8292 2.1018 4.2748 1.2545 -0.0196 3.3062 2.6468 1.1248 -1.2157 0.4513 -1.0669 -2.5014 -3.2945 -2.9961 -1.7447 -3.5833 -3.3539 -3.9864 3.7713 3.3568 4.9685 5.8499 1.8351 4.6943 1.5042 -0.1792 2.9781 3.0385 2.8765 0.8828 0.7067 -1.2672 -1.0911 0.8437 0.6999 -1.4616 -1.3117 -2.7917 0.8399 -4.2128 -1.9191 -3.4175 -1.5411 -1.395 -2.8288 -4.6647 -3.1791 -3.7805 -2.2779 -4.1624 -1.5389 -4.5333 3.3683 2.1928 -0.329 -1.1286 0.8982 -1.8037 2.1741 -2.4622 -3.1374 2.9044 2.5451 2.4173 -2.5795 2.0278 1.9399 -3.2361 -2.7687 -1.5297 1.5946 -0.26 1.0162 2.2283 -0.3627 -0.7455 0.9914 0.795 -1.7537 2.5104 -2.529 -3.0276 3.8152 1.6263 3.3426 1.6638 3.3684 -1.4899 -2.7771 1.0623 2.7696 2.8941 1.1769 -4.1458 -4.8779 -3.3017 -1.4002 -1.6637 2.3569 0.6289 1.5326 -0.4025 -0.1261 0.8989 1.201 4.1492 0.4243 -0.3735 1.5513 -0.1718 0.9586 -0.086 0.6005 0.2853 1.1856 -0.5212 -0.0937 0.6139 -0.6861 -0.5677 -0.8753 -1.8873 -1.729 -0.4539 0.5213 1.3141 -3.0455 0.6852 1.4936 0.8573 1.9954 -1.1014 -0.4831 0.9933 1.3398 2.1303 -1.5788 0.9852 1.1078 -1.1266 -1.4044 0.1931 -0.2137 -0.7741 -1.9487 -2.229 -2.6558 -1.3612 -0.9834 -0.9729 0.1513 0.7521 1.4677 2.3185 -3.8041 -3.4243 -2.9074 0.5528 -0.3254 2.4957 1.5856 1.1284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509D8B00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.6459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18265903625534819880 11370993 70 18341896272872889553 11513181 2 18059303161831010934 11552529 35 18268708496782823709 12100795 323 18408881811139662833 12788726 201 17689734368230178533 12978246 48 18267028430050896689 13583140 156 17845649377619794344 14100547 121 18338517559645496525 14251764 38 18338239370144551544 14394314 77 17837498814661686859 20765182 5 17905887337986626416 25265897 201 17843715225350450751 5282274 181 18409169883260019396 7064713 232 18341330088956702872 9543594 6 18337961181113415852 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 9.71 5.74 1.84 4.14 2.21 1.11 -3.82 -5.09 -3.01 0.5 -1.19 -1.69 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 5 73 62 135 51 133 6 120 153 113 87 125 35 53 18 81 36 146 95 4 78 48 49 19 104 11 85 27 91 141 128 122 26 10 57 59 129 28 99 61 137 106 127 21 64 40 44 121 70 45 148 32 115 132 29 140 24 75 42 52 101 109 131 60 77 41 82 68 9 63 100 142 66 98 93 55 20 30 65 31 14 147 112 74 39 130 136 2 117 123 119 76 144 43 88 71 105 126 15 25 83 139 134 50 47 138 69 149 67 33 37 79 56 97 108 16 22 89 110 13 86 150 145 90 124 103 118 102 143 46 114 116 92 38 58 8 111 80 151 94 72 152 107 96 54 7 17 12 23 34 1 84 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe 24 3 2 1 3 3 0 0 1 1