54729567 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 17 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 18 20 21 21 22 22 22 17 11 19 14 36 16 38 19 20 10 20 30 21 42 43 10 12 13 23 11 24 17 18 14 25 26 16 19 15 27 16 28 29 31 32 33 34 35 21 22 37 39 40 41 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 12 13 23 3 1 10 7 11 9 24 2 1 11 2 10 17 18 1 1 14 3 12 15 27 1 1 21 8 22 20 37 2 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 0.3345 1.2559 1.6953 4.0884 3.451 -2.7764 -1.8084 -5.2692 0.579 -0.4883 -0.0963 0.2319 1.9465 1.3987 2.6311 2.8596 -0.143 -0.9851 2.2958 -2.8527 -4.1325 -4.2157 0.603 -0.4946 -0.6308 -0.0583 1.114 2.5215 3.5228 -1.9563 0.5613 -1.1436 -0.5773 -2.003 -1.0547 2.421 -4.1545 4.1363 -3.3676 -5.1355 -4.1911 -5.251 -6.1385 4.0232 2.1145 -2.8419 -0.7661 1.6725 -0.5054 0.1057 -0.2319 -0.5394 0.3944 1.8709 -2.0258 -0.1733 -2.948 -2.5884 -1.1036 2.3242 2.8035 1.2629 -0.3251 -0.5407 -1.9824 -0.3993 0.2084 -2.3 -2.1753 -3.9888 -3.0031 -3.0423 0.1954 1.7667 2.231 3.8151 2.8661 2.4316 -3.4595 0.1376 0.1884 -2.2205 -2.1565 -2.6903 0.7567 -0.38 1.5727 -0.4889 1.8463 -1.0487 -0.3596 -1.7259 0.2916 -0.5782 0.3733 -0.2289 -0.0142 0.1206 -0.1574 0.4552 -0.3713 -0.5108 1.454 -0.8526 -0.3215 -0.5123 0.2856 0.771 1.4626 -1.3125 0.7403 -0.9275 0.2648 -1.3811 0.0777 1.2924 2.0766 1.8853 -0.9495 -0.4536 -1.8824 2.0396 1.1462 -1.2101 1.4225 1.3397 -0.0656 -0.8268 -0.067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431B5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.4849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18199190572851709125 10967382 1 18337394941004003782 11578080 2 17701794658236225961 12035758 1 17979350082088876656 12293681 160 18196954338316697844 12506688 2 18410856547081974283 12553582 1 18270669888309219639 12788726 201 17980475668568165889 13134695 92 18201997763709055133 13140716 1 17907287003055711016 13533116 47 18340769360340396667 13583140 156 18270119162481101311 14787075 74 18337394971110960014 14790565 3 18193006038868592965 15906896 17 17338145304716774733 16945 1 18260545598040657038 17980427 26 17771889799959530773 19591789 44 18119814869901127555 20645477 70 18411978066359981079 21041028 32 18271534108701069769 21421861 104 18115022987783984177 21452121 199 18266158557455496506 22112679 90 17916882222220095137 221490 88 18190754209311454691 2255824 54 18127966623502834605 2334 1 18121507022907480390 23419403 2 15808529067597014384 23557571 272 17981023242433594978 23558518 356 18193857963296257640 238 59 17903322095807583007 25147074 1 17901962841948518974 2748010 2 17762351601392170308 283562 15 18338527348229482992 2871803 45 18408326557799258790 3091708 16 8707950178836463505 3323516 105 18261680367218937939 352729 6 17620748393326515005 6443956 14 18412548725484331565 70251023 43 18198916820094841038 81228 2 17547272420635569827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.31 6.71 4.22 1.25 6.99 2.35 -0.27 -4.13 1.51 -1.84 -1.85 0.1 0.23 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 853.454 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 8 30 18 31 32 19 14 27 15 26 28 20 11 23 6 35 17 7 12 16 10 29 3 13 25 4 34 2 24 21 5 33 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.29 10 0.3 11 0.28 13 -0.12 14 0.28 15 0.14 16 -0.06 17 0.29 19 0.71 2 -0.43 20 0.57 21 0.33 3 -0.68 30 0.37 36 0.4 38 0.45 4 -0.53 42 0.36 43 0.36 5 -0.57 6 -0.57 7 -0.73 8 -0.99 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 2 9 10 11 13 19 rings 6 9 12 13 14 15 16 rings 22 5 4 1 0 0 0 0 1 10