4536253 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 16 16 8 8 8 8 7 7 7 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 2 2 5 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 18 18 19 19 20 21 21 21 23 24 25 25 26 26 27 3 4 7 14 24 27 22 23 12 34 12 13 16 22 42 11 12 28 29 13 30 31 32 33 15 17 16 35 19 20 36 21 22 37 38 20 39 43 23 40 41 24 25 26 44 27 45 46 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 -4.3137 7.4229 -5.5588 -3.3531 0.547 4.9715 -4.6818 -2.5669 -0.0389 -4.2589 -2.9165 -3.7848 -2.0235 -3.4868 -2.1029 -1.4427 -4.2105 2.2663 -2.1665 -3.5505 3.2823 0.8324 4.7283 5.7932 5.6807 6.9492 7.9829 -4.8269 -4.8659 -2.9359 -2.5672 -0.986 -2.0508 -5.6423 -1.5881 -5.2896 2.5191 2.3073 -1.6646 3.0551 3.2054 0.3638 -4.1142 4.7416 7.0963 9.0401 -0.0757 0.1969 0.4669 -0.6849 0.0893 1.7643 -1.1975 -2.2965 2.0616 -3.1118 -3.5749 -2.1668 -3.4375 1.1773 1.1197 2.1208 2.2363 1.4064 3.1798 3.2376 0.3747 1.0859 0.7363 -0.1786 -1.3555 -1.957 -1.2169 -3.9199 -2.6186 -4.592 -2.9029 -3.2441 -4.3392 -1.1863 0.2809 2.2974 2.3957 1.4759 3.9661 -0.6006 0.2788 2.83 4.0612 -1.778 -2.8853 -1.4389 -1.3616 0.2779 -1.8899 -2.2718 -0.5579 0.9922 -0.1205 -0.0581 0.5738 1.4186 1.9323 0.367 0.7094 -0.4706 -0.3065 0.406 0.0776 0.5043 0.9541 0.7899 0.0146 0.0976 0.3574 -0.0898 -0.797 -1.0398 -0.5093 0.9484 2.1807 2.3331 2.7261 0.9986 0.0873 0.2459 -0.7489 -0.0327 0.1025 1.5984 1.512 0.4608 -1.0751 1.1062 1.2181 -1.1306 -1.5763 -0.5464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004537BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.2475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18337101367732064064 12643181 29 18334290951450068746 12645989 146 18126286578347425823 12717326 25 17699314090920138578 12760667 363 18272651268096140447 12788726 201 18270386223389642601 13782708 43 17703789228495291028 14150023 24 17980209586929357297 14211702 104 18341901792517560526 14251740 79 18187645833941198403 14251757 5 18187643669304334371 14461889 52 18200864150794745264 14844126 61 17918269849113079229 14931854 50 18263625356391811767 15064986 266 18341901796037620000 15183329 4 18114457882384844122 15361156 5 18272087218868942892 17627616 140 18116708500281176898 17844677 252 17847058891961290072 18927931 339 18202566185118236165 19958102 18 18261947462512909422 20771845 38 17060334068385391231 21236236 1 18272932695976131292 23428019 142 17749388200023489858 23466295 7 18115879666746408947 23559900 14 18338790225602559488 25025965 108 17702363088621067542 25122255 55 18341619230687465502 3383291 50 18412257376726311379 395649 100 18334861615613062014 4073 2 18412266121547913504 437795 96 18343027730827077334 4435113 14 18200043824467824950 445580 160 18409171030206366610 44802255 64 17168416078955390247 484985 159 18334862740525313499 5104073 3 18130786755296753384 5109719 28 17487887021291280848 531348 171 17989484091435055343 58260988 521 18041010540568094401 59755656 520 18262239906635945553 6431902 208 18342458157991003806 70634741 139 18042691774660239756 9896288 288 18196385727944696753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.93 19.12 4.28 1.4 42.9 2.06 0.35 6.62 3.94 -7.07 -2.43 -1.78 0.61 2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 44 26 182 178 168 105 93 126 48 63 77 170 181 81 73 156 32 149 106 33 128 75 79 150 125 163 30 3 117 161 11 196 69 89 120 192 185 100 123 90 19 88 191 15 113 16 28 140 132 166 103 162 148 173 67 17 82 80 155 59 180 176 160 198 76 116 10 45 143 133 110 4 131 64 29 49 124 130 5 121 187 96 139 112 42 122 169 98 157 23 86 159 104 134 54 87 60 27 145 154 135 195 36 37 31 18 2 24 66 184 56 167 129 127 41 115 164 186 92 114 179 95 199 46 188 47 78 194 147 108 144 91 34 83 107 172 74 61 146 177 14 85 111 40 39 13 8 174 65 71 35 158 9 20 197 109 7 68 118 153 101 97 137 12 171 189 55 22 6 141 151 58 119 50 21 99 62 25 102 190 52 72 70 57 165 38 183 193 84 138 53 43 175 142 51 94 152 136 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 1.45 10 0.06 12 0.63 13 0.25 14 -0.01 15 -0.15 16 0.12 17 -0.15 18 0.06 19 -0.15 2 -0.08 20 -0.15 21 0.06 22 0.57 23 0.59 24 -0.05 25 -0.15 26 -0.15 27 -0.11 3 -0.65 34 0.42 35 0.15 36 0.15 39 0.15 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.79 8 -0.7 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 2 24 25 26 27 rings 5 8 10 11 12 13 rings 6 14 15 16 17 19 20 rings 27 0 0 0 0 0 0 0 1 12