3603557 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 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 27 27 29 29 30 31 31 31 32 33 33 33 13 26 31 28 32 32 11 17 45 21 30 8 9 15 16 11 34 35 13 36 37 11 12 13 14 18 38 17 19 39 40 41 42 43 44 20 22 23 21 25 24 46 24 26 47 27 48 49 29 50 28 28 51 30 52 53 54 55 56 33 57 58 59 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 10 14 18 38 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1.9325 -1.9121 -3.5835 -4.9012 2.6107 -1.3272 4.2211 4.1801 3.8686 2.1475 2.9254 0.8431 2.5791 0.7106 5.641 3.2431 1.5778 -0.3503 -0.2766 1.422 -0.4124 -0.5918 -1.1813 0.4334 -1.1519 -1.6795 -2.2691 -2.5182 -2.0966 -2.1449 -1.2896 -4.7708 -5.8792 4.2869 5.0371 4.6587 3.768 0.8832 6.3815 5.7088 5.9291 3.2845 2.2045 3.4948 3.216 2.0756 0.0509 -0.9936 0.3418 -1.0975 -2.9162 -2.7642 -2.86 -1.5731 -1.6294 -0.2 -5.62 -6.7962 -6.0536 1.4011 2.3168 2.901 1.0447 -1.0752 -4.9206 2.106 0.7099 1.9726 0.1852 -0.0695 -0.5755 1.214 -1.8509 2.6852 3.0704 -1.9975 0.3637 -2.8527 -3.0869 -3.9491 0.919 0.6511 -4.0372 -2.8427 1.7738 1.5059 2.0673 -3.8434 -4.8519 3.5684 2.2488 3.2481 0.8233 0.1098 1.4376 2.9668 -0.9209 2.0417 3.6772 2.7838 4.0682 2.7302 3.1778 -1.212 -3.2121 0.7 0.2326 -4.8757 -2.068 1.7329 -3.8315 -5.6626 3.8708 4.3355 3.4735 3.9717 2.731 3.7519 -2.6745 1.9672 -0.1756 0.3698 1.3111 0.4261 0.0812 0.7331 -1.4063 -0.6469 0.4236 -0.883 -1.6441 -0.0211 0.2163 0.7847 1.085 -0.6887 -0.2828 1.9396 0.6002 0.5624 -1.7652 1.6963 -1.3906 0.7396 -1.5882 -0.3357 -1.5783 -0.6445 2.2505 0.1941 0.3448 1.8204 0.3982 -1.948 -1.8587 -1.9258 -0.272 -0.2442 1.269 0.3331 0.7281 1.8459 2.1109 2.7997 1.4105 -2.7498 2.385 -2.147 -2.4311 -2.4316 -0.7335 3.2623 1.5476 2.2056 1.1216 0.6409 -0.609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036FC6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.4417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18337657625947440882 11115154 58 17550928726865290359 11421498 54 16971145881296908270 11505856 67 17975153233089119477 11578080 2 16840274654501416178 11646440 116 17540250277898171706 12156800 1 17982141703192824257 12160290 23 17978264803681648724 12293681 160 17758085448515379431 12788726 201 17831024894154770324 13140716 1 18261950756863568826 13590594 115 17762062442645718443 140371 6 17611185245331835110 14363568 33 17830445086523764398 14705955 166 17620440921271939584 14790565 3 18411697690921044181 14955137 171 17905889180480558798 15420108 30 18118097218448554226 15927050 60 18410009936351638014 16708801 149 16049295537482728825 17138139 8 17839983586223256095 18681886 176 18125434211800652226 19319366 153 18199176309719233949 20587220 17 17625863429658269513 20739085 24 17619339910378608466 21796203 349 17756700841411594730 23558518 356 18261954171653050974 23559900 14 17835523722263651445 24941158 1 17619664317958849243 283562 15 17974558402094034522 3178227 256 18119252757613730034 3380486 145 16901304357598010222 35225 105 18192174769622846032 4058900 60 18268161872037219241 469060 322 17678171801178674071 5171179 24 17267781400866883937 5309563 4 17399789406937636827 57527306 92 15882446201959032993 57527358 35 15404636717114153626 59755656 520 18409728474085600556 7097593 13 17189265894345522985 7226269 152 17903068172856028718 7399639 24 18114742612467230933 81228 2 18048053048991267110 9658208 31 18339657710422847260 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.69 8.33 7.01 1.94 2.22 6.39 0.13 -11.16 0 -7.8 -2.19 0.27 -0.11 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1430.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 27 28 24 34 32 26 31 12 15 21 18 17 19 20 9 16 23 22 25 33 30 3 6 29 14 4 11 2 13 7 10 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.57 10 -0.12 11 -0.04 12 0.43 13 0.49 14 -0.14 17 0.1 18 -0.14 2 -0.36 20 -0.15 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.23 30 0.16 31 0.28 32 0.66 33 0.06 4 -0.57 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 7 15 16 hydrophobe 6 14 17 19 20 21 24 rings 6 18 22 23 26 27 28 rings 6 5 10 11 12 14 17 rings 6 6 19 21 25 29 30 rings 6 7 8 9 10 11 13 rings 33 1 0 1 0 0 0 0 1 8