18513270 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 6 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 3 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 8 4 6 11 9 13 18 5 8 7 10 7 12 26 9 27 28 16 17 14 29 15 30 19 20 15 31 32 22 33 23 34 21 35 24 36 37 38 39 24 40 25 41 25 42 43 44 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 0.8805 -1.5548 2.7062 -0.9877 -1.9491 -2.8875 -3.1478 0.3815 1.2982 -1.7091 -0.9598 -3.662 3.1668 -1.6939 -3.0899 -1.8899 -1.2953 3.482 4.4904 2.2512 4.8134 -1.6569 -1.0623 5.3188 -1.2431 -4.0998 1.2513 0.9602 0.0841 -4.7049 -1.2755 -3.6611 -2.2088 -1.1565 3.0324 4.8876 1.3329 2.0105 2.7203 5.4484 -1.7967 -0.7417 6.358 -1.0618 0.4903 1.6568 -0.1294 0.4043 -0.5263 1.5177 0.1745 0.1597 -0.545 -1.9417 2.8934 2.7072 0.9186 4.0112 3.9023 -2.6506 -2.6078 -0.8299 1.3137 1.656 -0.4797 -4.0253 -3.9827 0.6043 -4.6915 -0.2495 -1.6249 -0.3916 2.9202 2.6407 4.9932 4.8197 -2.1481 -2.0774 -1.6607 2.1583 1.9621 1.0462 2.5755 -1.04 -4.5772 -4.5016 0.8961 -5.762 -1.7614 -0.2375 0.2015 -0.3038 0.0269 0.138 0.3058 -0.6615 0.3443 0.0626 -0.4891 0.2656 0.8982 -0.3673 0.0235 1.2503 -1.0909 -0.637 0.7661 1.815 -0.8094 1.2844 -1.0568 -0.0983 0.1309 0.5967 0.1631 1.3718 -0.7758 0.5565 -0.5513 0.1149 2.1605 -2.03 -1.1679 1.3203 1.3098 2.6912 2.1833 -1.4873 2.2092 -1.9553 -0.2178 0.1574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011A7D7600000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18335130974107781811 10050765 1 17473544652068622957 10319926 262 18340189857550836146 10366900 7 18272359919353639172 10411042 1 17905610252277075346 1100329 8 18192149524232204731 11014199 57 18049727613684744240 11370993 144 17630910341926253514 12156800 1 15653590286967921690 12160290 23 18189030110363961271 12173636 292 18337948978752664612 12553582 1 17689731069684921022 12788726 201 18264473130874493643 13004483 165 18053925523052047519 13140716 1 18120658195329629249 133893 2 17323769203337258159 13540713 4 17321562475422904621 138480 1 16897364214102636259 14081887 123 18267009730137998618 14178342 30 18334849554854317090 14251757 5 18340218427156836908 14466204 15 17618215110125428802 14844126 61 18263076776824203346 15042514 8 18264778821119327659 15230672 131 18192159188400167038 17980427 26 17836072382264787325 18785283 64 17615691730617877379 20028762 73 18342748442610270111 20101258 96 18049734202175126000 20600515 1 18055090992977319659 21033648 29 18342168921660782224 21120745 212 18048896365567012588 21421861 104 17184486845723191131 21796203 349 17107094391076072130 23366157 5 17324089139698442951 283562 15 18412539878431723185 3091708 16 9055041728975686195 3187 122 17619874667824002864 3298306 158 17980767034612421110 4058900 60 17979933604788179632 5265222 85 18120676655684961798 6442390 28 18266180539045616337 6700243 42 17695108678720282340 7364860 26 17475512772990093565 7399639 24 17626088013076313168 7808743 9 18409167723482767636 81228 2 18267291209367393747 84936 182 17764870191235953849 9981440 41 18192150395799667745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 7.7 6 1.22 12.31 3.2 -0.13 -3.88 -0.53 -8.16 -0.17 0.4 0.39 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.881 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 37 44 36 29 34 45 31 19 6 39 11 33 35 38 8 26 15 28 47 27 23 24 25 32 16 30 22 41 5 40 13 2 18 9 21 20 17 12 10 3 43 42 46 1 4 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 0.05 11 -0.18 12 -0.11 13 0.22 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.21 19 -0.15 2 0.33 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 29 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.05 6 -0.2 7 -0.15 8 0.59 9 0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 cation 5 2 4 5 6 7 rings 6 10 16 17 22 23 25 rings 6 2 6 11 12 14 15 rings 6 3 13 18 19 21 24 rings 25 0 0 0 0 0 0 0 1 2