53377418 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 17 16 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 25 25 26 23 26 13 22 11 13 27 9 12 10 22 30 9 10 14 13 15 12 16 17 18 28 19 29 20 31 21 32 19 33 34 21 35 36 23 24 25 37 26 38 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 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 2.8367 2.0588 -2.3989 3.6313 -3.1349 -1.388 1.3853 -0.7143 -1.4972 0.6785 -3.0253 -2.1419 -2.3928 -1.3985 1.3871 -3.7806 -2.0203 -0.6899 0.7029 -3.6506 -2.7708 2.7726 3.2271 4.5125 4.5388 3.2724 -3.7631 -2.484 2.4621 0.8207 -4.466 -1.3397 -1.2227 1.2532 -4.2334 -2.6693 5.3971 5.4447 -4.6547 -1.8114 1.7438 1.696 -0.2927 0.0459 1.0149 2.2382 0.9971 2.215 -1.3045 -1.1264 0.865 3.4481 3.4017 -2.4723 -2.1441 4.6348 4.6118 -3.4792 -3.3159 0.8288 -0.5755 -1.0698 -2.4818 -3.0129 -0.4324 3.4822 3.4747 0.1785 -2.6077 -2.0301 5.5767 5.5366 -4.3913 -4.1009 -0.455 -3.0725 0.6214 0.2669 2.1307 -0.2297 1.3483 -0.8178 -0.0935 -0.1397 0.0591 -0.2107 0.3912 -0.6733 1.2806 -0.2562 -0.3981 0.5162 -1.6248 -0.4435 -0.5145 -0.4384 -1.5077 -0.109 0.0674 0.0965 0.2852 0.3932 2.1343 -0.2098 -0.471 0.0314 1.3484 -2.465 -0.536 -0.6624 -0.3491 -2.2516 -0.012 0.3375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 16189401283181958375 107951 10 16741729494152573568 11014199 57 18410855456255869822 11552529 35 18130504150305410362 12107183 9 18340782515629740723 12156800 1 14892048635102715902 12553582 1 18409450327534041756 12788726 201 18116984486368226259 13004483 165 18337946805741688785 13140716 1 18341049631992716704 13402501 40 16322870441179060558 13785724 45 18340787987012523639 138480 1 15024425196574811734 13911987 19 17682131202970702884 14251757 5 17764605222283123686 14279260 333 16814906387530455946 14790565 3 10338435149279643175 14844126 61 18046898287015037002 15230672 131 17184761191313640782 16719943 64 17040912067443919330 16728300 4 17175180093647109459 17859628 97 16968008940268191418 19930381 70 18192148415408508130 20028762 73 17695348470896972644 20775438 99 17691071172759150189 20775530 9 18411412934241543114 21133410 171 17396923168929454618 21133410 52 17765411534105987054 21421861 104 17981913018149933579 23728640 28 17833259831552382768 238918 7 17188409370023143071 3383291 50 17615958920581191755 3882209 13 17832097789628561378 463206 1 18262240044143769642 5265222 85 17257941391027888326 5309563 4 18409448132642989630 7097593 13 18342187699283517505 9981440 41 17184463218633082177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.11 7.62 7.16 1.18 10.6 1.59 0.18 -6 1.69 -4.25 -1.85 -1.1 -0.58 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.097 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 29 30 16 21 8 27 7 22 14 11 24 15 19 6 28 13 25 12 4 17 5 23 18 26 2 9 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.12 10 0.12 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 0.16 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 2 23 24 25 26 rings 6 11 12 16 17 20 21 rings 6 5 6 9 11 12 13 rings 6 8 10 14 15 18 19 rings 26 0 0 0 0 0 0 0 1 10