574171 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 16 16 8 7 7 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 2 2 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 11 12 12 13 14 15 16 16 17 17 18 8 11 15 18 13 6 8 19 7 8 7 9 10 12 20 14 23 13 21 22 14 24 15 25 16 17 26 18 27 28 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 0.1067 5.4561 3.0197 -2.5773 -1.5799 -3.5941 -2.9458 -1.3943 -4.9828 -3.7127 1.3521 -5.7305 2.7661 -5.1086 3.9011 3.8093 5.1134 6.1013 -2.6826 -5.463 1.2092 1.2074 -3.2391 -6.8162 -5.7166 2.8956 5.3167 7.1711 1.6964 0.5757 2.1108 1.537 -0.4492 0.6169 -0.6151 0.8519 0.7522 -1.7925 0.358 -0.4299 0.9085 -1.6806 -0.0628 -1.3964 -1.9704 -1.0104 2.5427 1.7241 -0.2554 -0.2504 -2.769 -0.3732 -2.5817 -1.9758 -3.0335 -1.1647 0.0011 -0.0013 -0.002 0.0041 -0.0034 0.0027 -0.0021 0.0005 0.0051 -0.0048 -0.0049 0.0026 -0.0051 -0.0024 -0.0013 0.0021 0.0053 0.0038 0.0074 0.009 0.89 -0.9029 -0.0086 0.0044 -0.0044 0.0025 0.0085 0.0055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008C2DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.7068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410577331147726852 10835480 77 18411691097714390668 10968037 39 18335423477963681564 11128504 68 16732710458363324134 11315181 36 18273217508321792305 11524674 6 16917349242808802103 12107183 9 17763184644184175776 12236239 1 18333452040640610436 12516196 113 18273493481461266416 12555020 224 18409719686967543695 12596602 18 17131834295864046002 12760667 363 18343581837478492215 13167823 11 18410572898545960678 13288520 33 18410575093944103541 13402501 40 18410857655131360790 13533116 47 18341613767009212008 13551218 46 18341896272883659703 13685833 64 18408608071520326275 13862211 1 18343299297418724015 13955234 65 18127409179766663360 14123256 34 18342185453295359038 14251752 14 17604138234321680293 14251764 18 18201725063687562113 14341114 176 18412548708314557188 15183329 4 18334856086924366507 15188451 53 15625644125206374997 15196674 1 18410575101848229350 15352361 1 18410575076426643648 17834072 33 18408324406279132140 17844677 252 18411706486450057672 17857418 61 18411136939473887702 1813 80 17458062664363843404 19784866 240 18342183237018153744 200 152 18272932721613949457 20374829 77 18335699429491078256 20403669 9 18413394215497586606 20645477 70 18407759244586221860 21150785 3 11242256290402454249 21267235 1 18410300206777298939 2215653 11 18410566280349426525 23402539 116 18411415107557798277 23522609 53 18122940652425772713 23559900 14 18339072791427006369 239999 70 18272656740865761670 26918003 58 18131350795438332265 2871803 45 18113334202585534594 3004659 81 18259704493531701496 335352 9 18410572873773358285 3421961 26 18341891935293926808 351380 3 18409445877906049802 4073 2 18041847328070648946 4214541 1 18410856534134145637 4325135 7 18260552238798692340 465052 167 18272655645274554902 5104073 3 18201162130428973849 542803 24 13045941296074476989 559249 180 18410008806732495431 57483677 66 18410854369206481610 59682541 35 18272640278482729562 67856867 119 18336829813734746396 7495541 125 17917708041299062464 77779 3 18410293626871843505 960060 61 17821737139151801924 9709674 26 18189620612416451219 9971528 1 17968376844179447300 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.3 16.08 2.03 0.61 4.07 0.17 0 6.51 -0.02 0.46 0 0.03 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 767.759 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 179 222 32 130 215 195 39 99 67 221 118 203 92 133 64 216 81 181 142 88 180 171 184 111 210 110 157 198 55 120 82 5 176 89 6 13 72 225 182 56 108 223 219 154 101 224 12 100 207 49 220 143 217 129 117 209 201 65 43 126 183 38 122 177 197 48 30 226 103 191 98 156 125 208 51 83 167 28 204 172 58 196 136 76 155 214 134 36 78 188 57 20 194 190 185 169 123 25 86 107 193 15 63 200 175 41 54 174 147 199 144 178 34 21 26 159 105 62 213 97 4 31 166 113 124 17 18 212 44 79 153 91 40 53 164 73 162 165 22 23 66 135 150 218 149 84 141 95 68 121 2 138 189 137 127 114 69 60 205 14 93 61 145 47 206 24 70 173 146 19 37 161 33 128 75 192 85 109 152 16 102 77 140 42 186 131 148 71 46 211 87 9 94 74 10 116 202 106 160 104 59 227 119 8 115 27 151 80 45 52 158 7 132 50 29 35 187 3 168 112 90 163 170 96 139 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.29 10 -0.15 11 0.29 12 -0.15 13 0.59 14 -0.15 15 -0.05 16 -0.15 17 -0.15 18 -0.11 19 0.27 2 -0.08 20 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 0.03 5 -0.57 6 -0.15 7 0.23 8 0.24 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 3 4 5 8 cation 5 2 15 16 17 18 rings 5 4 5 6 7 8 rings 6 6 7 9 10 12 14 rings 18 0 0 0 0 0 0 0 1 2