439341 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 15 21 13 38 16 39 17 40 18 41 19 42 21 43 22 44 23 45 13 15 24 19 25 16 26 22 27 17 28 18 29 20 30 21 32 23 31 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 15 24 1 1 13 4 12 19 25 1 1 14 1 2 16 26 1 1 15 3 12 22 27 1 1 16 5 14 17 28 1 1 17 6 18 16 29 2 1 18 7 17 20 30 1 1 19 8 21 13 32 2 1 20 2 18 23 31 1 1 21 3 19 9 33 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 44 45 -0.0215 -1.8945 2.5549 2.9031 -1.1687 -3.7921 -4.1605 1.835 4.1062 3.4521 -2.4028 1.1271 1.9686 -1.0967 1.8743 -1.9745 -2.8216 -3.5619 2.7404 -2.6068 3.4704 2.818 -3.3485 0.8074 1.3258 -0.6871 1.1296 -2.6446 -2.203 -4.3689 -1.8772 3.469 4.26 3.6062 2.2744 -4.061 -3.8853 3.389 -0.5326 -4.2286 -4.8635 2.3501 4.8514 2.7599 -1.9283 0.2003 -0.8689 -0.3466 0.1736 2.7053 2.4122 -0.1781 2.3356 1.3608 -2.9271 -3.4552 -0.4034 0.7193 0.3155 -1.2067 1.5397 1.3644 0.0258 1.5067 -1.1288 0.57 -2.2657 -2.4488 -1.1149 1.4114 0.4552 -1.7275 1.7028 1.4564 0.0693 -1.2696 2.1766 0.0229 -1.8397 -3.0037 -2.3908 -2.7449 0.9142 2.5458 2.3609 0.4843 2.7971 0.84 -3.3517 -3.1755 -0.1015 -1.086 1.2962 -2.2514 -0.634 0.5522 1.7383 0.4658 1.7024 0.8863 -0.3747 -0.7051 -1.3258 -1.0317 0.3736 -0.7664 0.4925 0.4606 -0.2645 0.1291 0.7 -0.193 -0.0629 -1.479 -1.8813 -2.0399 0.9894 -1.6196 1.3938 -0.2823 0.9377 -0.7367 0.1741 -0.817 -0.7915 -0.8925 0.8428 -2.6526 0.0841 1.4191 1.8453 1.1494 2.047 1.4212 -1.1763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B42D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18265335186412753843 10616163 171 18339081608936829599 1100329 8 14736762155432700373 11132069 177 18340490057799206957 11552529 35 18130507543424915691 11578080 2 17607221419803854701 12173636 292 18341613690258554143 12251169 10 18411983572265110121 12363563 72 15502642836678947550 12553582 1 18191316068432613247 12633257 1 18129957671683678187 13004483 165 18269259314102538991 13140716 1 18339919299257767755 13224815 77 18338237166826341349 13533116 47 18411132520511969143 13583140 156 18058431235871334440 14081887 123 18269834366840510747 14178342 30 18409444825390811114 14223421 5 18410567422541656260 14289901 80 18409171042774426345 14787075 74 17328585531991129949 16945 1 18409447011513503349 17349148 13 17531802579874678618 17804303 29 18193844738506339038 18981168 100 15697998586666383319 19862831 5 10807932673774030065 20442098 301 18334296456970264775 23557571 272 18202003260844888836 23559900 14 18059593368248685663 23566358 27 18188506734381721438 5104073 3 18339364054860609817 7097593 13 18336541634007657090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 7.81 3.16 1.39 0.9 1.47 -0.11 0.6 2.7 0.82 0.14 -0.77 -0.22 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 26 40 49 14 50 42 52 33 38 34 39 44 23 6 36 37 48 27 25 3 41 28 7 46 51 8 17 4 53 11 9 29 43 13 19 5 22 45 24 18 16 2 30 35 12 15 21 47 20 10 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 16 17 18 20 rings 6 3 12 13 15 19 21 rings 23 10 10 0 0 0 0 0 1 1