24790396 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 60 35 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 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 16 16 16 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 33 34 34 34 30 13 14 15 17 10 12 17 13 14 19 15 17 20 10 11 13 35 15 16 12 14 36 18 37 38 39 40 24 25 21 22 23 28 29 41 42 43 44 45 46 47 48 49 26 50 27 51 30 52 30 53 31 54 32 55 33 56 33 57 34 58 59 60 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 13 11 35 2 1 10 6 15 9 16 2 1 11 9 14 12 36 2 1 12 6 11 18 37 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.4031 0.4316 4.153 -2.1098 -1.3647 -0.1779 2.4612 -2.205 0.9029 -0.4258 1.9626 1.208 1.1858 3.0229 -1.673 -0.8197 -1.2842 1.7437 3.1545 -3.4675 3.4736 2.2565 4.4579 2.7259 1.2562 3.2203 1.7506 -4.5089 -3.6576 2.7326 -5.7405 -4.8892 -5.9308 -7.2482 1.0749 2.3871 1.2105 -0.0304 -1.0176 -1.7279 3.9986 4.1083 2.5552 2.7925 2.0282 1.3471 4.9452 4.2678 5.1874 3.1152 0.5235 3.9862 1.3672 -4.408 -2.8641 -6.5473 -5.0238 -7.7432 -7.128 -7.9009 -5.0573 2.644 0.6869 2.5825 -1.859 0.1225 1.6848 0.2596 2.1164 1.538 1.1152 -0.2348 2.1793 1.1354 1.5532 2.0234 -0.6446 -1.4134 1.7149 -0.0912 0.2807 2.3878 2.5076 -2.2324 -1.6807 -3.3186 -2.7669 0.8367 -1.361 -3.5858 0.4947 -1.7028 -0.775 -1.14 3.1249 1.4686 -0.4929 1.8273 3.1011 1.5272 0.2792 -0.2585 -0.2989 2.4297 3.4332 1.8169 2.645 3.5033 2.0133 -2.0319 -1.0418 -3.9462 -2.9555 1.8222 -2.0996 1.2228 -2.693 -0.2631 -1.8692 -1.5702 1.3983 1.2541 -0.6694 -0.1405 -1.2851 -1.5111 0.6018 -0.6119 -1.0728 -1.5147 -1.6088 -1.8067 0.4121 -0.5333 -0.6395 -2.9171 -1.1599 -1.0238 1.875 -0.0395 2.3123 2.9184 1.7236 -1.5811 0.2554 -0.8591 0.9774 -0.0265 0.5059 0.4201 0.5318 1.0642 1.0771 1.6733 -1.4691 -2.555 -2.8739 -3.6513 -2.9098 -3.2797 3.275 1.6035 2.4482 3.8771 2.6811 3.1379 2.696 1.3057 1.0752 -2.5757 0.739 -1.3074 1.9768 -0.4702 0.5483 0.5281 1.4915 2.1044 2.4817 0.9072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A457C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18269564986903617084 10674148 151 17346319371523515176 11070050 100 18271240637854217778 11578080 2 17971465200896665028 11796584 16 16805896199151094419 12047536 79 18271805667163102433 12156800 1 15359982363344344466 12293681 25 17824237364005435839 12422481 6 18265030540266927154 12633257 1 18057306495532185576 131258 43 17556600750902057414 13140716 1 18051693540417504069 13383661 66 13990076503265706112 13533116 47 18340216237024170499 13583140 156 18130779045429783005 14020679 6 17485348299669723272 14178342 30 18052535766435319327 14725015 67 17970066643834430883 15420108 30 17774151443605805990 15475509 84 17985554351057419097 15664445 248 17313680328931942300 1813 80 17095529508905429941 19315092 285 18130495401790019803 1979834 28 18335142037600060155 20739085 24 17896888861652520669 20775530 9 18264209119145137695 21033648 29 18341894108900728333 21421861 104 18334298668941647727 21792934 111 18409739435791322593 22182313 1 18188194417387218509 22956985 138 18115301160485245106 23419403 2 18122042239924710652 23523788 1 17968359200564448914 23559900 14 18187649046893006463 24893989 43 15869744623020245499 25222932 49 17631172086218669799 3411729 13 18131073761478937233 35225 105 17402280196296071744 4112364 45 16988550342641673939 4616759 239 16533388477946914274 465052 167 17385720352300716641 5104073 3 18271257010971338969 5265222 85 18265892644221958892 57527306 92 16702030794119710224 57527358 35 16342011220620724924 58260988 521 18334849537890453298 6823239 73 18114184090350343019 7288768 16 17197955772642099608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.23 10.86 4.69 2.41 21.38 4.73 0.36 5.16 6.94 -6.72 1.5 -1.62 -1.28 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.36 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 -0.14 34 0.14 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 21 22 23 hydrophobe 5 6 8 10 15 17 rings 5 6 9 10 11 12 rings 5 7 9 11 13 14 rings 6 18 24 25 26 27 30 rings 6 20 28 29 31 32 33 rings 34 4 4 0 0 0 0 0 1 4