55986403 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 9 8 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 17 15 8 9 33 11 18 40 15 20 42 7 8 10 9 12 14 13 15 31 32 16 21 34 17 35 19 36 37 38 39 26 27 19 22 23 41 24 25 43 44 45 24 46 25 47 48 49 28 50 29 51 30 52 30 53 54 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 4 16 21 34 3 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 -5.638 -1.4864 -5.4874 4.7689 -0.6085 -4.022 -4.7659 -4.4885 -5.6785 -2.9406 5.3181 -4.7506 -6.5803 -4.0854 -1.6009 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1.8687 0.7286 -3.0011 1.0578 -3.5513 0.5363 2.999 -1.1985 3.321 -0.8576 1.3966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035648E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18413392038080860807 10319926 262 18113337479503325741 10554248 39 16845286090993165020 10622 236 12613296635220854460 10906281 52 16702307861953585807 11115154 58 16128386961422845250 11456790 92 18263630802969473458 12422481 6 18337095805507407828 12596602 18 18187081737226123832 13782708 43 15574708106092608212 14190465 44 18055928588963244873 14347332 77 13695581139839151711 14840074 17 17275105041629524785 15064981 113 11095049125137028041 15183329 4 16200428087459051056 15320294 125 16950292815007312011 15326921 28 16736060516208092861 15348495 7 18334854996224407630 15484559 13 14822649501557616833 15519825 34 17458904975800748714 16096371 109 17988639641315933318 18393751 57 17989212521555139231 19377110 9 17167867473459150556 19958102 18 9223234052493347732 20028762 73 16081091463383194018 20691028 202 16630251324878363555 21033648 29 18129390298362120741 21136928 126 15024995843543872232 21814621 53 18190174594662859362 23081809 10 15625935400686687615 2748736 6 16845563219304592170 312425 54 17676765379471892298 3178227 256 18272368630302423590 328310 630 17060334124198709941 3383291 50 16443358606353441131 3504750 166 15864614077756198679 3610482 184 14549018767495883125 38570 142 15123521319327986719 3882209 13 17688308315109614923 394071 54 17418380194548407636 397830 11 18334858337460849242 4258327 124 17060331921524208829 5104073 3 18261395520270634037 5364581 5 18339080492625056233 59682541 52 12103575173466303188 6608658 132 13973971965702923179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.3 22.66 2.83 2.5 0.39 1.33 0.16 7.64 13.42 3.11 -0.08 -2.43 -0.33 4.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 197 25 153 67 172 55 81 26 137 200 106 142 190 216 148 44 140 30 124 45 92 16 189 174 154 163 107 134 152 12 23 4 108 110 90 212 169 198 94 65 40 131 31 167 114 98 66 217 52 184 123 207 204 166 122 146 144 181 121 99 115 164 91 147 32 213 97 117 182 208 192 209 37 58 149 187 151 33 214 199 105 194 186 170 83 75 111 70 116 203 50 42 183 69 196 215 57 64 188 177 160 36 185 87 43 22 211 176 104 88 6 5 109 139 143 175 158 85 119 130 191 38 61 82 93 145 60 193 62 141 157 63 113 165 156 179 96 195 180 128 14 48 138 155 27 118 129 127 84 202 76 74 56 135 10 168 89 21 120 201 54 78 68 73 24 133 150 171 11 3 100 53 41 126 28 20 80 47 46 29 159 72 136 59 39 77 205 206 95 19 102 210 161 178 17 2 86 79 51 162 7 125 9 8 173 34 112 18 132 103 13 101 35 15 71 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.24 11 0.51 12 -0.15 13 -0.15 14 0.18 15 0.57 16 -0.14 17 0.19 18 0.1 19 -0.15 2 -0.57 20 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 33 0.27 35 0.15 36 0.15 4 -0.87 40 0.4 41 0.15 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.18 8 -0.33 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 donor 5 3 6 7 8 9 rings 6 16 26 27 28 29 30 rings 6 18 20 22 23 24 25 rings 6 7 9 12 13 17 19 rings 30 1 0 1 0 0 0 0 1 3