8428600 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 8 12 16 43 16 8 13 6 7 25 26 9 27 28 8 10 16 29 30 11 31 14 15 13 17 18 20 32 21 33 22 34 23 35 20 21 24 36 37 23 38 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 8 10 11 31 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 2.532 -3.1083 -3.5636 2.4304 -0.467 -0.746 0.2827 1.7256 -1.432 -0.3494 -1.8021 4.0289 3.7721 -2.5082 -2.4536 -2.8009 5.3363 4.8642 -4.5532 -3.8897 -3.8351 6.3991 6.1683 -6.0305 -1.3983 0.1338 -1.3659 0.1983 -1.5543 -0.7992 0.2193 -2.0036 -1.9059 5.524 4.6953 -4.4377 -4.3405 7.419 7.0074 -6.2629 -6.5123 -6.472 -3.9991 0.5988 -4.1873 -2.1975 -0.0623 -1.1508 -1.9617 0.1415 0.1878 -3.2955 1.3016 1.5026 0.4376 0.0775 1.2795 1.9136 -3.1344 0.6168 -0.1092 1.8838 1.4711 2.105 0.4259 0.0676 2.0881 -0.9336 -1.7527 -1.3824 -2.1678 -3.8687 -3.8786 2.2 0.9628 2.0897 0.8965 -0.3892 1.2977 2.4281 0.5596 -0.0766 3.1209 1.4146 1.8804 -4.0936 1.6018 0.9749 -0.0188 -0.8892 0.5235 -0.7492 0.2158 0.1675 -0.4502 -0.0759 -0.0968 0.7612 -0.5651 -1.2718 1.0588 0.1727 1.2411 -1.4401 -0.1362 -1.2916 1.0391 0.3545 -0.9692 -0.157 1.0575 1.2178 -1.4418 -1.2686 -1.3755 0.2291 -0.3124 -2.1809 1.9811 2.2732 -2.476 -2.214 1.9453 0.7056 -1.6443 -0.4349 -0.874 0.8236 1.375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00809C3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18335697196219004013 11796584 16 18412547579630247574 12236239 1 17603305938680041256 12293681 4 18059858342220131688 12597179 24 18271528602358201287 12616971 3 17167858665267320100 12643181 29 18341616963530640134 12788726 201 18046636864935000378 13052359 8 18408886248215478035 13540713 4 18058442283044347168 14931854 50 18197753606550861855 15183329 4 16200148751576701912 15629462 23 16701473251049865281 16752209 62 18335410326626537475 17844677 252 18338518676727221280 200 152 14692564404069200652 21033648 144 18338783607543539036 21033648 29 17703494589338316842 21236236 1 18412824711645520071 21360443 126 18408603652315347119 21424621 283 18200317593629738465 21792961 116 17632590353619086804 22182313 1 17845672411961490806 22224240 67 18340488877290115457 23557571 272 18343020047023868026 23559900 14 18272373045406633742 23576562 1 18041570246587565468 25147074 1 17895461571321944978 25269216 80 17897754117960151502 3759504 43 18411416185547097245 4058900 60 18122627150552643065 4073 2 18272087210853442616 4409770 3 18338512045356362191 4921388 177 18412262852276025924 5486654 2 18411135797577368701 59755656 520 18338232674390795901 6669772 16 18266743484767802967 7237137 82 18336269054097964980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.04 13.7 3.46 1.32 12.59 5.07 0 -6.45 1.12 -7.31 -0.64 0.66 -0.24 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1022.942 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 24 39 27 37 19 15 29 41 44 25 20 34 16 43 33 9 30 22 18 42 38 35 26 36 40 8 12 2 32 11 21 7 23 31 6 3 5 10 14 4 13 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.18 11 0.03 12 0.04 13 0.23 14 -0.15 15 -0.15 16 0.66 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.5 5 0.14 7 -0.09 8 0.33 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 16 anion 4 5 6 7 9 hydrophobe 5 1 4 8 12 13 rings 6 11 14 15 19 20 21 rings 6 12 13 17 18 22 23 rings 24 0 0 0 1 1 0 0 1 1