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-1.8599 2.4487 2.5793 0.0735 0.19 -0.7362 -0.2468 -1.804 -1.4968 0.2573 1.1791 -0.6405 -1.0882 -1.7564 -1.809 0.512 -3.4552 -2.7958 -1.8418 2.342 2.3341 1.653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430659F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.6188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18339647724835133774 10254770 206 17615963310882813434 10411042 1 18048883197229054850 10483366 6 18200577194986649623 11227688 84 17183359842146766702 11297010 23 17470714516741875252 11991303 11 18334297539280879548 12107183 9 17907600343044384859 12788726 201 18337655490789545123 13690498 29 18197518396692785900 13757389 114 18336554824253767420 14659021 117 18267851938706756472 14674994 50 18060142080385669595 14790565 3 18049441440051086048 14844126 61 18339923813732593866 14866123 147 18409730685651002883 15042514 8 18337677528524937361 15131766 46 15432323631392606948 15230672 131 18192153690804889890 15361156 5 18336278941745656900 15439362 3 17398950479724633501 15927050 60 18339359647945140538 18681886 176 18335416829302651360 19301676 85 17622740717604360710 19301679 30 18049164663847861722 19958102 18 18263923246538225468 20587220 17 17194922963718513433 21033648 29 18268698434091668392 21133665 82 18191873315086248658 21703447 108 18053648459750113712 23536364 44 18191002694501849439 23559900 14 18343577457071618128 255183 313 18200612353435342961 283562 15 18197780999114751681 3383291 50 18408889511873444499 3610482 184 18041014946829954700 38695281 34 18123749755575757485 4015057 19 17346020222144568616 4073 2 18409731760531614474 4408954 64 16521930870624759379 5219985 13 18119528735011702980 5309563 4 18049726518774961554 563151 97 18120363264701285925 59025328 239 17268320122809653030 59755656 520 18337947896447377172 613672 6 17764849674478056250 6376802 137 17560806593288726641 6669772 16 18057043493267272564 70251023 43 17548689038436911223 77188 2 17832148590390130785 9981440 41 18117852001317251081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.14 13.2 8.07 1.35 35.21 3.15 0.51 -2.71 1.3 -16.27 0.33 -1.41 2.1 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 13 11 6 15 10 4 5 12 2 3 8 14 16 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.31 11 0.31 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.65 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.18 24 -0.11 25 0.14 26 -0.3 27 0.26 28 0.28 29 0.28 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.62 50 0.15 6 -0.62 7 0.05 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 5 6 17 cation 3 7 8 25 cation 5 7 8 25 26 30 rings 6 12 18 19 20 21 22 rings 6 5 6 9 10 11 17 rings 6 9 11 13 14 15 16 rings 32 0 0 0 1 0 1 0 1 1