161748 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 16 16 17 17 18 19 20 22 23 23 24 25 25 25 26 26 26 19 25 21 26 18 43 15 22 44 7 8 27 28 9 29 30 10 31 32 14 18 15 33 34 14 16 19 13 15 35 36 17 37 38 39 20 22 20 23 21 21 40 24 24 41 42 45 46 47 48 49 50 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 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 -2.3073 -4.2123 -3.6165 3.3628 -0.6004 0.4618 -1.0366 1.4256 -1.4379 2.734 -0.7769 4.3079 4.0164 -0.5529 3.4429 0.3892 2.7911 -2.6858 -2.0275 1.5432 -2.9875 0.4713 2.8549 1.6985 -2.0317 -5.2265 0.7419 0.5793 -1.6188 -1.3067 0.9394 1.6653 3.4258 2.5176 4.207 5.3462 3.8973 4.8881 0.4024 1.4699 3.8024 1.781 -3.354 -0.3393 -0.9763 -2.261 -2.662 -5.4239 -6.1428 -4.936 2.091 0.1227 -2.4667 -1.9355 3.2108 -3.5275 -3.2498 -3.1402 -1.8093 -2.5105 0.5444 -0.5034 0.8405 -0.7588 -1.6672 1.4347 1.5448 -1.489 0.8447 0.936 -0.1674 2.6682 2.7737 3.3407 2.3339 0.539 -3.0268 -4.6011 -3.6239 -3.8465 -2.4585 -4.0371 -3.285 -1.8516 -0.399 -0.7971 0.7019 1.4928 -0.9601 0.0013 3.2962 4.2966 -3.2874 4.0604 2.1558 3.3815 1.7035 -0.2425 0.7217 1.4671 -0.6901 -0.8612 -0.1742 -1.7853 1.5515 1.1065 0.8189 -0.0399 0.5718 0.4733 0.3209 -0.0951 -0.7929 0.8039 -0.5858 0.2665 -0.2552 0.0303 -0.2134 -0.3737 -0.3307 0.9088 0.4041 0.9599 -2.0677 0.0487 2.0412 1.3025 1.6701 -0.0619 -0.7455 -0.625 0.8198 1.3204 0.9908 -0.2913 -1.8743 -0.6572 1.2802 -0.9259 0.5068 1.4724 0.2717 1.9461 -2.2954 -2.2815 -2.7027 0.7893 -0.5192 0.551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000277D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18337389344583060880 10693767 8 18129079226613403575 10967382 1 18410012100603367346 1100329 8 17834677093493102841 11112241 14 17129560591948974384 11370993 70 18122901194934692482 12035759 4 17978508637506994097 12156800 1 13848936387986544114 12539773 59 16765051239789979976 12553582 1 18270141075024489368 12788726 201 18270690749096926768 13122387 1 18194122906769558226 13140716 1 18336831986597593907 13402501 40 18338517555529792798 14114211 68 17752518419307003406 14178342 30 17907570334180739826 14251757 17 18263353698977148796 14790565 3 18194690254991296737 14931854 50 18337398119506702390 17093844 170 17832983119647021458 19591789 44 18408603626561536185 19930381 70 18412263968978501090 20642791 13 18129665175926517320 20905425 154 18337110171940630694 21285901 2 18044644537159475285 21857420 4 13207720903181873540 22182313 1 18115301323741292827 23558518 356 17982182119373525520 23559900 14 18339641269356914688 23566358 2 18265608792993528188 238 59 18123438778526603006 27425 322 16589148414530008709 2748010 2 17401209370370035986 3298306 158 18196370540243316470 350125 39 18191585247213575421 3680242 22 18262235500152591578 463206 1 18342171210782950526 552612 73 17825102607291579901 6443956 14 18412549820790338068 9709674 26 18266743665361631254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 7.42 4.85 1.23 2.38 1.12 -0.29 0.32 -2.22 -1.6 1.34 -0.07 -0.47 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.264 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 16 3 14 12 9 8 15 17 2 13 5 11 4 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.06 12 0.06 13 0.14 14 -0.15 15 0.45 17 -0.14 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.53 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.53 7 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 16 17 20 22 23 24 rings 6 9 11 14 18 19 21 rings 26 0 0 0 0 0 0 0 1 8