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-0.1323 -0.3325 1.8144 1.4055 2.0204 1.9241 -0.7481 0.2955 0.8587 -2.8118 2.752 2.3951 1.4634 1.0202 -0.7422 0.9698 -0.1652 -2.7911 -2.7828 2.7884 1.0027 0.1919 0.4769 -0.7923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D112C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.4902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.211 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 9366758777466916475 1100329 8 17689990558992971128 11421498 54 18045535051183837005 11578080 2 18115866304449640764 11595378 159 18202569492638400241 11640471 11 11671207537259116573 12156800 1 14933303750212572367 12363563 72 16008748009101151533 12422481 6 17700105757400739674 12553582 1 18339375166241606085 12596599 1 16878241783219904841 12633257 1 17773884099482669611 12788726 201 17185327976033702822 12892183 10 18410860932291270833 12930653 34 18411695461258258032 12969540 37 18190183378108824250 13140716 1 17981325913047310009 13224815 77 18408326579416409529 13544653 18 17821719550759882993 13583140 156 18200861912083523433 13782708 43 16734093545982448234 14223421 5 18202009780916344317 14341114 328 18200879594284123681 14787075 74 18056193819887403076 14840074 17 17750517450072784028 14863182 85 18188786031846916586 14955137 171 18269261388882356216 17349148 13 17749115529460326752 17809404 112 16443613641205670979 17974551 9 17553470393213569395 1813 80 17458636592390562797 18335252 114 9870653936012666843 18981168 100 14045443566559509132 20775530 9 17826235081954842315 21421861 104 18340217323054394841 21731516 1 16878798071214546669 21756936 100 17774145946801897888 23557571 272 16950548961574908325 23559900 14 18192440666484278189 238 59 10882557610351842434 3052486 1 18049175654458058110 3797600 57 17632577179772663824 392239 28 18269832180480656642 463206 1 18045503273285342523 469060 322 16447531368965916296 495365 180 14907628805558369149 6287921 2 18337676317101969362 7097593 13 18270400482053109721 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 586.92 9.08 3.25 2.19 3.03 1.5 -0.89 0.34 5.14 -1.29 0.43 0.03 0.03 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1297.266 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 8 4 5 3 2 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.68 11 0.14 13 0.48 14 0.33 15 0.14 16 -0.12 17 0.49 18 -0.06 19 -0.14 2 -0.57 20 0.49 21 0.05 22 0.03 23 0.03 25 -0.15 26 0.27 27 0.27 28 0.08 29 0.62 3 -0.53 30 -0.15 31 -0.15 4 -0.53 41 0.4 42 0.15 49 0.45 5 -0.57 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 16 17 rings 6 10 13 14 18 20 22 rings 6 11 15 16 19 21 23 rings 6 19 23 25 28 30 31 rings 31 5 4 1 0 0 0 0 1 420