70384044 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 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 21 21 22 22 23 11 16 17 39 17 20 40 20 10 15 8 9 24 25 10 26 27 11 28 29 12 30 31 13 17 14 32 15 20 33 18 19 21 34 22 35 23 36 23 37 38 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 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 4.0435 -3.6291 -1.7927 -5.8504 -6.6891 -2.3454 0.3477 -0.7822 1.6892 -2.1168 2.8263 -3.02 -4.236 -4.508 -3.5382 5.1869 -2.7329 5.2786 6.2588 -5.7685 6.4421 7.4223 7.5139 0.1311 0.4079 -0.585 -0.7915 1.6484 1.9042 2.8487 2.6524 -4.9677 -3.6671 4.4787 6.1929 6.5164 8.257 8.4204 -3.427 -6.7055 0.904 3.1955 2.6769 -2.8668 -1.0456 -1.1149 0.2286 0.7336 0.839 0.1646 0.3107 0.939 0.3633 -0.9507 -1.6406 0.1693 2.3136 -0.7305 0.3217 -1.5811 -1.478 -0.4258 -1.3256 0.4774 -0.8656 0.4138 1.8278 1.9324 0.6233 -0.7817 0.5697 0.9407 -2.6682 -0.8591 1.0211 -2.1741 -0.3069 -1.9064 4.1189 -3.2821 0.1651 0.1188 -1.1161 0.0842 -0.9866 1.0607 0.1971 1.0973 0.5972 0.6885 -0.2655 -0.0217 -0.3726 -0.0077 0.7019 -0.0143 -0.4024 -1.0762 0.8652 -0.3581 -1.2586 0.6829 -0.3791 -0.8494 0.2548 2.1295 1.137 0.5168 1.6514 -0.1584 -1.3163 -0.9332 1.0263 -1.7992 1.6941 -2.089 1.3674 -0.5219 -0.1436 -0.1584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431F9AC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3848 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11024112052957652167 10066227 112 11241968187801049758 10670039 82 18040995116385713048 11315181 36 17530971297465338008 11524674 6 16630527353778872239 11545043 162 18343580725108772080 12166972 35 18411704305287257408 12760667 363 18343304790623808411 12954195 1 18410853231816030633 13288520 33 18410291432829032689 13668630 136 18060704970731937790 13685833 64 17988926682506358194 13782708 43 18272651268323071738 13885169 127 18059858338151685993 14347332 77 18409165506498349552 14556957 393 16443070469339050854 14848160 23 18131351882850846832 14849402 71 12966545613769758130 15183329 4 17313104142659245882 15188451 53 18408601466409134066 15706992 2 13118275920768980527 15716309 27 17346880065600402622 16990350 14 16753813058787987600 17844677 252 18410017637333481840 18643901 69 18411705374596204055 18927931 339 18259711098932894651 19489759 90 18260831475522525920 2026 5 18272371919783460910 20281389 69 9367355825155131354 21150785 3 18113623413236065508 21267235 1 18260269694248459259 21307412 95 18337101393761097311 21424621 283 8285942188995507311 21623969 137 17346602954832711142 22224240 67 9943536219726975823 2297311 6 18407760348218854209 2303208 19 18060425686230421348 23198884 109 17168145649906382218 23402539 116 18334572465102382693 23559900 14 18116712009548830793 5718773 13 18200873010585016791 59755656 215 18260544524267795354 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439 21.54 2.43 1.04 26.6 0.8 -0.04 -12.21 -2.93 -4.61 -0.41 0.49 -0.05 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 928.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 186 131 124 29 108 61 85 187 20 165 99 153 71 49 66 188 32 147 132 94 36 145 138 59 97 176 91 126 45 79 63 22 160 6 115 185 78 128 93 139 68 74 12 84 143 62 46 88 26 25 133 56 141 111 7 148 174 150 171 1 110 158 89 30 156 11 17 181 57 172 54 116 90 183 80 170 113 157 87 19 34 151 137 75 152 127 164 100 42 114 121 48 92 168 9 33 39 184 98 64 5 101 159 51 144 104 167 130 23 106 154 41 50 35 72 169 8 44 14 58 96 60 31 28 142 177 166 21 95 76 118 65 120 15 18 149 146 178 43 105 173 82 13 122 109 27 10 179 86 161 182 140 125 53 136 70 4 119 67 134 162 83 55 3 38 37 77 117 24 180 155 102 69 107 47 52 112 123 129 175 73 81 40 103 163 16 135 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.17 11 0.28 12 0.09 13 -0.15 14 0.09 15 0.16 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.65 20 0.63 21 -0.15 22 -0.15 23 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 40 0.5 5 -0.57 6 -0.62 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 17 anion 3 4 5 20 anion 6 16 18 19 21 22 23 rings 6 6 10 12 13 14 15 rings 23 0 0 0 0 0 0 0 1 6