23033471 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 17 16 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 24 26 26 27 28 29 29 30 30 31 28 31 11 38 14 10 27 25 45 25 12 13 14 16 19 22 24 12 13 32 33 34 35 36 15 18 20 17 21 18 23 37 23 25 21 39 42 24 40 41 43 26 27 44 28 29 30 46 31 47 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 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 7.0259 5.5496 -4.1674 -5.283 3.8806 -0.1216 1.5381 -4.8527 -0.0947 3.029 -4.9556 -5.8465 -4.2099 -4.592 -3.381 -1.1055 -2.0927 -3.2525 -0.4079 -2.3793 -1.2204 1.124 -1.6388 2.1949 0.4269 2.4693 3.5374 4.227 3.9641 4.8605 5.7742 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ncbi.nlm.nih.gov 2012.11.26 66.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17386292124539204619 100830 2 17844824593786357137 10675989 125 18269562632718557840 10937287 8 18410013255854838754 11112241 14 18334860481420020481 11135609 201 18270685380155510033 11227688 84 11383834900342008901 11297750 10 16385631230512939535 12107183 9 18188471563706872634 12390115 104 18335993072431976822 12788726 201 17977368753282425519 12988421 55 18261660550007492148 13383661 66 11501275459749556264 13590594 115 17401208867695806146 14114206 34 13182476468173810198 14251764 75 18411984654322848169 14429114 114 18343582906657395649 14565420 104 18335705996986632491 14705955 166 18046066226931851066 14739800 52 18128242390694628867 14849402 71 18193559969643386890 15142526 21 18409173181916286963 15320291 9 17691963086900982756 15326921 28 17982439697499971608 15347590 135 18336836407020859395 15475509 84 16675571819769931113 16112460 7 18411702050297395680 16992779 147 18123770672409504609 19246450 95 17682638945656938536 19309040 13 18060425711283268597 19438510 23 18411980303937559552 21307412 95 9366804939891517195 21401589 2 18337675316432118091 21591340 35 18340208497107896984 23398203 216 18195827368620373817 25222932 49 13987527904474861591 2748736 6 18342449366035134856 283562 15 18191301779272215267 2838139 119 18202003192082941620 376196 1 18342463629542306566 4058900 60 18335991908474668572 4144715 1 18191875737621740842 474 4 18338794520601192239 5104073 3 18113891706731577338 57724786 102 18412821366103282430 6086070 43 17615112297033629335 633830 44 18342177717800783607 6371380 46 18334011675845182670 7288768 16 18408887372969154926 9849439 229 18409733971152758153 9981440 41 18188488089697055155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.4 14.73 6.69 1.66 12.12 1.69 0.02 -25.78 -2.71 -0.25 -4.22 -1.3 0.07 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.143 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 73 142 176 165 152 102 137 104 126 113 48 83 116 181 188 108 13 98 166 45 138 125 112 109 63 179 191 115 118 161 171 3 158 189 55 134 169 68 140 75 16 110 70 186 66 51 94 87 132 141 177 56 99 79 119 59 143 159 193 183 157 178 106 180 81 184 139 147 69 151 153 34 175 129 149 160 148 170 33 91 53 172 121 117 12 155 174 154 44 82 25 96 162 84 111 52 50 190 124 185 36 114 123 192 86 61 5 62 78 135 47 131 105 24 150 182 77 38 4 57 14 58 163 95 42 187 90 32 54 80 107 122 92 173 19 23 46 27 31 18 97 127 10 120 168 9 76 136 130 128 88 146 49 65 39 101 64 15 37 144 100 74 28 41 67 11 156 21 145 22 7 71 26 133 89 6 60 93 167 20 72 43 29 164 40 85 35 2 103 17 8 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.12 10 -0.41 11 0.26 12 0.22 13 0.22 14 0.54 15 0.09 16 -0.15 18 -0.15 19 -0.24 2 -0.08 20 -0.15 21 -0.15 22 0.44 23 -0.15 24 0.11 25 0.81 26 -0.15 27 0.14 28 0.04 29 -0.15 3 -0.66 30 -0.15 31 0.16 37 0.15 38 0.4 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 47 0.15 5 -0.02 6 -0.65 7 -0.57 8 -0.51 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 6 7 25 anion 4 8 11 12 13 rings 5 2 28 29 30 31 rings 5 5 10 24 26 27 rings 5 9 16 17 19 23 rings 6 15 16 17 18 20 21 rings 31 0 0 0 0 0 0 0 1 1