5282252 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 19 6 6 7 30 14 19 15 18 29 9 10 14 11 20 21 12 15 13 22 23 13 24 25 26 27 16 17 17 18 28 19 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3.8913 -1.0847 -2.9396 3.3337 1.565 -1.7084 3.5846 -0.8138 -1.3731 -1.5706 -2.8589 -3.0819 -3.6213 0.6691 -0.9395 1.228 0.3857 2.5489 2.7854 -1.2219 -0.8291 -3.268 -2.9871 -3.4997 -3.494 -4.6885 -3.5354 0.8742 4.5453 3.8894 -1.883 3.4995 2.3126 2.3333 -2.0065 2.432 0.9739 -1.2089 -2.6034 -0.0849 -2.6422 -0.1709 -1.568 -1.0733 1.2315 0.2809 1.4346 0.1066 -1.3639 -3.0597 -3.218 -3.632 -2.4873 0.1401 0.4412 -1.6168 -1.759 2.4003 0.6595 2.6517 -0.0128 0.0754 0.0404 -0.0333 -0.0077 0.0411 -0.0052 -0.0054 0.023 -0.0203 0.377 -0.0631 -0.3848 -0.0048 -0.0007 -0.0055 0.0032 -0.007 -0.0096 -0.9632 0.75 0.1458 1.4559 0.9025 -0.8729 -0.1393 -1.4626 0.0211 -0.0539 0.6983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005099CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.993 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18124568940101794034 10411042 1 18266459982614228379 10608611 8 18411979144095649786 10616163 171 18411703218180015774 10967382 1 18122625225736757583 1100329 8 18195808470658165608 11578080 2 17242144943356916756 116883 192 18413110532739049631 12553582 1 18267024049400856879 12954195 1 18198367155192516172 13027679 85 18194681695063037797 13132413 78 18125162885936669757 13140716 1 18338524045103993153 138480 1 16032673017360404521 14178342 30 18192412105542668994 14223421 5 18412544331800885344 14787075 74 17681837637011908042 14790565 3 17544488899745133501 15196674 1 18410574015680829159 15375462 6 18339643442404073070 15442244 35 18337389323413783306 16945 1 18410014342344037706 193761 8 18410856546923783680 19591789 44 17257939186860462463 20510252 161 18342175548820874945 20711985 365 18410572851327804631 20905425 154 18341336685978821284 21029758 11 18267859670075241631 21267235 1 18410301340675694894 21501502 16 18410857633682352408 21524375 3 17755870718611242265 221490 88 18410581686587371834 23184049 29 18410290298551673010 2334 1 18410855434506180997 23366157 5 18113621179884836630 23402539 116 18198897204979005606 23557571 272 18271817838583090340 23558518 356 18261679198792193560 23559900 14 18412537696366576410 238 59 16671306874142902629 2748010 2 17762894772535766793 3091708 16 9134684888119642641 335352 9 18266740177563168766 34934 24 18267578203145308959 350125 39 18338522932496622480 352729 6 18268147552705048069 5104073 3 18410856594079124419 54173680 148 18410013208689183299 58051976 378 18339923830980852868 7097593 13 17898839154962545026 7364860 26 17618786203278742729 81228 2 18334297573782957841 8809292 202 18408325462514383571 9709674 26 18341896247156131966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.59 6 3.56 0.6 2.11 1.85 0 -1.62 -0.16 -1.17 0.16 -0.1 -0.07 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.14 12 0.14 14 0.42 15 0.2 16 0.01 17 -0.15 18 0.11 19 0.77 2 -0.52 28 0.15 29 0.4 3 -0.52 30 0.4 4 -0.38 5 -0.66 6 0.84 7 -0.52 8 -0.12 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 anion 1 5 acceptor 1 5 donor 5 5 14 16 18 19 rings 6 8 10 14 15 16 17 rings 6 8 9 10 11 12 13 rings 19 0 0 0 0 0 0 0 1 6