123938 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 9 15 21 1 1 12 7 14 16 22 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 -3.2282 -0.3091 3.2999 -3.2175 4.4155 -4.9408 -1.3917 4.6629 2.2378 1.0004 3.529 -2.7353 -0.282 -3.1016 3.8144 -3.7539 2.3158 2.0997 0.9123 1.0748 3.4841 -2.7619 -1.261 -2.3602 -4.0721 4.5218 4.6958 -1.958 3.4759 -3.8899 -2.2351 1.6771 -1.6999 -0.2452 -1.334 0.501 0.0999 1.3232 1.0201 0.2803 0.572 0.3762 0.7822 -0.4432 -0.8959 0.2213 0.8628 2.0993 0.4044 -0.7911 0.7446 1.4391 -0.6401 -0.2935 -0.1171 2.3188 1.2161 -2.4101 -2.6478 -0.3313 -1.2486 -1.1877 1.1818 1.9468 -0.7579 0.6766 0.1298 -0.0684 -0.218 0.2945 0.4757 -0.3232 -0.3472 -1.5632 0.215 0.7939 -1.3028 -0.0694 1.3802 0.077 1.5564 -0.5967 0.8138 -2.3553 -1.9522 0.1002 -1.0821 -0.8552 1.0008 2.6558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E42200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.5074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18334572443052637421 12032990 46 17749113278871005216 12186901 62 14345786150593177863 13167823 11 18271805756565851319 13296908 3 17603583036531091864 13533116 47 16128102126847981047 13583140 156 15123500415421704126 13675066 3 18333452045104577589 13760787 19 17917432055290406420 14252887 29 18113901567897523344 14386348 63 17531251659760546369 15239191 94 18411410683841787974 15537594 2 18334861593399974702 18186145 218 16008745822852151676 19026448 5 17846495963007509716 19422 9 18130503127849927598 1986462 14 14923937947073651533 20281475 54 18342733044244951444 20432913 95 18408323297802932576 20645477 70 18336255769901502206 20871999 31 14273451492451878159 22094290 60 14273452587489197021 22485316 2 18412821404235839492 22926399 37 9943806673495858019 23503953 91 18060411409163192818 23503958 8 17988637558003307519 235170 7 15285636564817602026 23557571 272 14996281401160358743 23559900 14 16486710116221753332 300161 21 18131061649808390408 351380 180 13182737009411166459 4175511 318 14345779553381148871 474 4 10519693506204058522 573450 72 17632291281159005447 633830 44 17894630348693661388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 293.81 10.48 1.72 1.32 3.71 1.14 -0.26 1.56 -1.46 -0.21 0.34 -0.89 0.03 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 137 22 83 117 24 63 132 145 7 141 49 146 187 71 12 67 171 34 69 33 94 106 140 27 153 175 122 55 190 103 47 40 173 19 121 82 11 4 96 180 189 15 14 144 177 123 97 59 135 154 183 85 109 68 151 188 61 162 32 182 21 29 168 163 156 88 92 179 126 158 2 77 125 111 155 65 113 150 186 3 90 98 42 16 157 79 147 46 184 101 108 81 20 74 112 142 152 48 64 80 99 18 107 36 91 118 45 57 172 8 167 54 62 164 120 127 66 170 31 114 104 25 148 60 43 160 53 23 10 41 89 35 166 143 165 139 119 136 128 28 5 161 169 110 100 138 58 116 133 181 78 76 56 124 30 176 9 185 73 39 134 17 37 72 102 95 75 51 44 52 6 129 50 38 105 174 115 87 84 93 178 131 149 86 159 70 130 26 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.41 10 0.06 11 0.33 12 0.36 13 0.57 14 0.23 15 0.66 16 0.66 2 -0.57 23 0.37 26 0.36 27 0.36 28 0.18 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.99 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 5 15 anion 3 4 6 16 anion 16 2 2 0 0 0 0 0 1 2