4392 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 15 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 5 6 7 8 12 14 11 30 13 31 15 39 40 12 16 17 17 18 12 13 24 25 14 26 15 27 28 29 18 19 32 20 22 33 21 34 22 23 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 11 3 12 13 24 3 1 12 2 9 11 25 3 1 13 4 11 14 26 3 1 14 2 13 15 27 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 4.6307 1.0837 -0.7174 1.2381 3.6177 3.821 5.7773 5.1332 -0.9854 -1.5336 0.2721 -0.1394 1.5541 2.1796 3.0977 -2.3578 -0.5416 -2.6744 -3.3187 -4.0248 -5.0066 -4.6577 -6.4479 0.4749 -0.6768 2.1862 2.7152 2.5463 3.9206 -0.8566 2.0784 0.5081 -3.0525 -4.2927 -5.4322 -6.8393 -7.0421 -6.5876 4.2109 6.5704 1.5557 -0.6862 -2.8216 -3.676 0.4374 2.1891 0.6661 2.5473 0.0431 2.1372 -1.8924 -1.1159 -2.5524 -1.4668 -0.5364 0.0806 1.2969 1.3966 -0.8961 1.7787 0.8148 -0.4983 1.1987 -1.2199 -1.7407 -2.9045 -1.8811 -0.0241 -1.1047 -3.4415 -4.0462 1.5421 -1.9167 2.7997 -1.2364 1.0062 0.6315 2.2598 2.9492 1.1157 0.0493 1.0598 -1.2022 0.4805 0.6366 -1.1991 -0.6639 1.0575 0.1559 -0.361 -0.8098 0.4317 -0.3415 0.5287 -0.2515 0.1724 -0.1683 -0.1532 0.4366 -0.2243 0.037 0.3615 -0.0326 -1.6513 1.1548 -1.1616 1.3904 -1.0459 -0.6958 -0.4662 0.8008 -0.2552 0.6864 -0.4785 0.5595 -1.0365 0.6919 0.2002 -1.681 -1.0257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000112800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.6351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.128 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260543433282363239 10493431 412 18340202007127449720 10835480 77 18261668157181011637 10906281 52 18262816102969926321 11578080 2 16372393793370592677 12730499 353 18410581660316265658 12788726 201 17320997764231757170 13583140 156 17170088392606151058 13955234 65 18265335006019496186 14341114 328 17748821929896304896 14528608 73 18342174466536660341 1454969 45 18340203107203645103 146900 427 18343306942196786609 14787075 74 18412541041982738643 14790565 3 18339928207236581345 15196674 1 18409167701194865819 15375358 24 18334577889672535891 15961568 22 18113340777748572285 17980427 23 17386013930711617167 19591789 44 18122908891447735961 19784866 170 18408045113040247875 22620623 9 16915933170241973366 23227448 37 18198902711464578684 23558518 356 17764030168884677625 23559900 14 18049435942482527427 239999 70 18199752435989247823 34797466 226 17917716781889949029 34934 24 18408882924063797611 350125 39 18337108973987477514 44154327 71 18412261722736582806 474 4 18186807980347926116 5104073 3 18116719517547063417 621550 34 18188767241306825109 6442390 28 18411136974176790346 67856867 119 18263074435987866426 7808743 9 18267297832550128624 9709674 26 17979920415465774871 9981440 41 18260832634805377194 9999458 23 18335984160612805262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.13 12.05 3.2 0.89 1.62 1.62 -0.04 -9.3 0.3 -2.75 -0.31 -0.52 0.06 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 134 59 44 22 84 171 61 174 89 63 62 96 110 103 182 114 146 60 70 183 168 2 92 45 193 165 138 150 30 93 172 152 124 104 101 87 131 109 83 155 180 65 18 144 164 20 99 46 170 167 126 154 136 8 21 196 127 97 139 115 184 145 5 192 191 54 187 74 111 195 40 175 24 52 148 28 81 29 188 142 66 6 189 112 47 13 100 143 132 120 43 149 166 159 86 72 35 11 36 95 9 179 181 19 140 37 130 27 80 122 90 68 51 178 75 116 57 107 151 38 157 135 163 71 129 10 39 106 12 85 161 190 160 15 67 26 113 23 177 41 3 69 16 105 49 98 77 94 197 7 186 137 88 32 58 173 64 31 118 55 176 34 141 162 1 121 79 117 125 194 56 128 153 73 158 48 147 14 53 82 25 76 33 102 156 17 42 123 185 133 169 50 91 108 78 119 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.51 10 -0.57 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 -0.15 17 0.04 18 0.23 19 -0.15 2 -0.56 20 -0.15 21 -0.14 22 -0.15 23 0.14 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 39 0.5 4 -0.68 40 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 10 17 cation 4 1 6 7 8 anion 5 2 11 12 13 14 rings 5 9 10 16 17 18 rings 6 16 18 19 20 21 22 rings 23 4 0 4 0 0 0 0 1 1