6439713 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 59 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 24 24 24 6 42 7 43 9 45 25 59 25 7 8 26 9 27 12 28 29 15 30 11 13 31 32 14 33 34 14 35 16 36 37 38 17 39 19 40 41 18 44 22 46 47 48 49 50 21 23 51 52 24 53 54 23 55 56 25 57 58 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 2 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 2 1 1 1 1 1 6 1 7 8 26 3 1 7 2 6 9 27 3 1 9 3 7 15 30 3 1 12 8 35 14 38 11 2 1 15 9 39 17 44 18 2 1 22 18 55 23 56 20 2 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 59 -4.2827 -5.9543 -5.7377 6.3094 4.9257 -3.7725 -4.9516 -2.7125 -4.5544 2.1599 1.0753 -1.3895 3.5271 -0.2451 -3.8851 4.6053 -2.6867 -2.0196 5.9595 1.8023 2.7884 -0.7184 0.5016 4.1296 5.126 -3.3422 -5.439 -3.0483 -2.5477 -3.9191 1.8435 2.2622 0.9639 1.4047 -1.3759 3.4284 3.8483 -0.2515 -4.4553 4.2809 4.7185 -3.5504 -6.6786 -2.1218 -5.4719 -2.6702 -1.8608 6.6895 5.892 6.3333 2.2226 1.6366 2.9451 2.3679 -0.7904 0.5742 4.5514 3.9866 6.9778 2.6038 0.4654 -0.8536 -1.1879 -1.4867 1.5193 0.8633 2.0529 -0.3386 2.4454 1.9389 2.2895 2.6195 1.6956 -1.4667 3.1361 -2.0165 -3.1413 3.3341 -2.7789 -2.3301 -2.7051 -3.2158 -1.9227 -1.5199 0.8015 1.6192 3.0071 1.371 -0.0022 3.4043 1.7438 2.6513 0.992 3.0042 3.3162 1.6583 0.981 -1.8798 4.0904 2.4319 2.9624 0.0568 -1.6135 -1.5823 -3.516 -3.9718 3.7029 4.0614 2.3909 -3.62 -1.9628 -3.1406 -1.4862 -1.8847 -4.0466 -2.7632 -1.0738 -0.9182 1.3431 0.7619 -1.6797 0.1977 -1.5844 0.5686 -0.1746 -0.4105 -1.0594 -0.3889 0.5688 0.2654 0.2813 -0.104 -0.3209 -0.6749 -0.5737 0.1628 -0.0113 1.1502 0.071 0.7706 0.5419 0.6786 -0.3796 1.2775 -0.8043 -0.8351 -1.2474 -1.8837 -0.8185 -1.2269 1.3955 1.0147 1.0844 1.1229 0.701 -0.9234 0.5103 -1.1068 -1.5078 1.872 0.2577 -1.4138 -2.2667 0.9617 -0.5349 -0.7386 0.8039 0.3995 1.714 1.8637 -0.6528 -0.4918 1.4842 -0.1585 1.2411 1.3564 -0.4677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062432100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.8434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 17978513023280416156 1100329 8 18410577245617165448 11186622 123 18338797930847306326 11513181 2 18201159970329865142 13111901 51 18341902934657465760 144659 178 18190185766184650020 14765038 42 18056491555805274329 14790565 3 18338240353681499531 15001296 14 18334288790442916746 15351339 4 18337664346922146674 15968369 153 18057878233209947878 16067689 302 18267868462206359759 16112460 7 18341624710659748648 16719943 64 18119242020242676952 20642791 35 18409164424494080254 20721686 56 18263083369978875555 21796203 349 17760963669218931562 338550 245 18334577975403109140 4073 2 18197503028942052504 463206 1 18409174307123943344 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 14.73 5.43 1.09 3.97 0.34 0.15 -4.42 2.71 4.91 -0.84 -0.51 0.18 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 917.161 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 61 113 122 143 121 173 73 144 43 102 15 179 56 58 37 19 128 183 13 129 66 1 42 130 34 106 83 57 107 88 54 148 53 50 47 152 26 4 35 65 62 69 68 168 6 153 161 124 162 90 33 138 29 75 160 159 165 151 181 127 3 25 79 59 74 94 100 45 71 120 123 175 32 89 172 137 30 82 31 156 145 166 7 177 39 185 115 87 108 133 126 86 51 9 27 178 112 169 10 36 72 101 134 131 12 70 16 176 41 139 17 23 91 136 158 92 105 155 95 164 141 77 132 22 44 60 49 48 84 117 76 140 46 114 180 147 99 142 63 109 97 18 20 8 96 55 104 171 184 111 174 118 38 149 119 135 67 98 154 146 167 182 125 81 85 93 11 170 28 157 80 116 78 163 103 21 52 24 40 64 14 5 150 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 17 -0.29 18 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 35 0.15 38 0.15 39 0.15 4 -0.65 42 0.4 43 0.4 44 0.15 45 0.4 5 -0.57 55 0.15 56 0.15 59 0.5 6 0.28 7 0.28 8 0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 5 10 11 13 14 16 hydrophobe 25 3 0 3 3 3 0 0 1 1