53299664 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 12 13 13 14 14 14 15 16 16 17 18 19 19 20 20 21 21 21 22 22 22 23 25 25 26 26 27 27 28 24 3 8 11 7 33 12 13 15 24 7 11 9 10 19 21 20 22 12 24 15 17 16 17 25 18 18 26 29 30 23 31 23 32 34 35 36 37 38 39 40 27 41 28 42 28 43 44 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 2 6 12 4 24 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 -0.5554 -2.9049 -4.0993 0.0108 1.4277 -2.667 -3.92 -2.8785 -2.6242 -3.1069 -1.9964 -0.6568 1.302 3.4248 2.0521 4.1642 2.0839 3.5299 -2.5982 -3.0809 -2.3759 -3.3819 -2.8266 0.0581 4.1916 5.6279 5.5358 6.2643 1.5272 4.0618 -2.4005 -3.2571 -4.9926 -2.3076 -3.1946 -1.4335 -3.4644 -2.5698 -4.3266 -2.8061 3.6683 6.1927 6.1143 7.3477 -3.8148 -0.4528 -1.1115 -0.2488 -2.693 -2.6889 -2.4671 0.9494 1.7304 1.559 -1.4703 -1.4397 -0.2724 0.9482 -1.5629 -0.3266 0.9841 -1.5087 3.121 2.9495 1.1061 0.7487 3.7306 -2.7517 2.1961 -0.2798 2.1609 0.9049 1.9151 -2.454 3.7447 3.4412 -0.6679 1.8592 0.4319 0.5498 1.3794 0.0388 0.2051 4.8133 3.1459 -1.2056 3.0784 0.952 0.052 -0.1643 -0.2649 -0.0379 0.0661 -0.0344 -0.1245 -0.0571 -1.1846 1.1764 -0.0527 -0.0202 -0.006 0.0098 0.0486 0.0636 -0.023 0.0822 -1.0783 1.2828 -2.5193 2.4016 0.1554 0.0354 -0.0076 0.0971 0.0255 0.0785 -0.0629 0.1217 -1.946 2.2358 -0.0989 -3.3122 -2.7917 -2.5154 3.2938 2.5887 2.3009 0.2382 -0.0472 0.1369 0.0132 0.1029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D49D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.2486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271254824400754529 10670039 82 18263659501450575236 1100329 8 17761780967726795875 11582403 64 16157619517534159693 12107183 9 18048308956328598762 12390115 104 18340497694403923188 12788726 201 18263067972009475091 13140716 1 18263927631246381002 14142880 1 18341338846817090321 14251751 93 18408881824066580986 14713325 29 18409453608657376355 14790565 3 18409452479887611398 15021287 119 17312819382338717108 15119646 57 16845581910765453729 15183329 4 18409450268185292902 20775438 99 16183500285732811839 21236236 1 18411981386211042100 21279426 13 18270404876601245302 21623110 236 18337396062011995749 22907989 373 18270662217729308791 22956985 138 16529484721745994619 25019877 29 17487919997206192887 283562 15 18409443717833243395 350125 39 18411419526910256257 4197921 191 18188208818913773108 4214541 1 18410572916242697124 469060 322 18263372537146801553 497634 4 18201444704790606969 5081480 168 16768755554535387028 5104073 3 18408601453450659354 6287921 2 18262534610159316684 633830 44 18129098914341859798 6371009 1 18338218467008291308 79837 15 18260835946679037810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.47 11.23 4.25 1.28 15.38 0.59 0.06 -5.94 -0.98 -3.18 0.01 -2 -0.82 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1218.808 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.57 10 -0.14 11 0.27 12 0.19 13 0.44 15 0.44 17 -0.14 18 -0.14 19 -0.15 2 -0.22 20 -0.15 21 0.14 22 0.14 23 -0.15 24 0.77 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.17 7 -0.06 8 0.1 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 2 3 6 7 11 rings 6 13 14 15 16 17 18 rings 6 14 16 25 26 27 28 rings 6 4 5 12 13 15 24 rings 6 8 9 10 19 20 23 rings 28 0 0 0 1 1 0 0 1 6