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-0.7326 -0.0743 -1.3669 -0.8534 2.2123 -2.1743 0.8535 -2.6307 -3.2203 -3.44 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096959B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18131636698647917454 10622 236 18200590418979937447 11069576 57 18054220209632484685 11135609 149 18264752406590494493 11135926 11 17975423725781329260 11227688 84 18041290889114290331 11331351 85 18342178838945886601 11445158 3 15868064383835763313 11477941 20 18189634760988518092 11497681 19 18131069360039519422 11621639 183 14548197397291606539 12422481 6 17703238320923714743 12633257 1 14045455721776158895 12788726 201 17679860401725756216 13009979 54 18130799983537074755 13540713 5 18127995155266325889 13583140 156 15697427820183785426 13757389 114 17975987457514231436 13782708 43 18129940058561426162 13899415 180 18335137583560588244 13911987 19 17531547415847024962 14114206 34 17313669243637337336 14508225 48 18260269629238926284 14556957 393 17678481713455625092 14674994 50 18198622138579225745 15021287 119 18336845121430433729 15131766 46 14639716364736841020 15878777 1 12068246799440249544 16087824 20 17755021900774897477 16114785 44 17196860272477322728 16989378 47 18270689799550731566 16989713 51 18269274565737025510 17539 30 18190457160519597628 17686467 74 18412545427856673650 1813 80 18411981381525671660 19303781 99 18269542996318328799 19319366 153 17121408954384886215 19438510 23 11530481116538781430 20775438 99 17977091689236900486 21049683 118 10428050045116039564 21344244 181 17332802751847419901 23536364 44 17968366854158843453 25019877 29 17399240750514662364 2838139 119 13045941321924012562 3057174 1 17323251775510644516 3388396 114 17824291326481530108 4280585 95 18409441475422185706 469060 322 18341056216077731854 5081480 168 17603581976323094997 57527293 21 18270412577277036056 57634706 229 9438825253671435110 5969126 39 18335136450190317048 6058803 2 18055936496224376945 613672 6 18187642539833138522 6677587 24 16463269860190091349 6700243 42 17768000583140703884 70251023 43 18262231222712973065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.18 13.07 5.81 2.21 5.54 8.62 -0.32 -21.7 -5.12 3.83 -4.68 -1.85 -0.74 -2.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 22 57 64 60 66 3 25 6 37 47 33 18 49 29 41 27 65 46 52 58 10 48 28 34 45 42 55 26 32 63 31 44 19 30 14 39 59 38 11 16 36 13 54 4 68 35 5 7 67 69 21 43 24 40 50 23 61 2 70 56 8 20 17 12 62 53 9 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 10 0.27 11 -0.15 12 -0.33 14 -0.09 15 0.28 16 0.28 17 0.18 18 -0.15 19 -0.15 2 -0.56 20 0.57 21 0.11 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 0.05 7 0.27 8 0.26 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 6 11 12 13 14 rings 6 11 13 18 19 21 22 rings 6 2 5 9 10 15 16 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 1