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2.7078 -1.4715 2.2974 -1.8381 2.4406 -0.6116 1.3909 -2.4133 -0.2239 0.3058 -1.5994 0.9245 -1.0617 -3.3284 0.5631 -1.0326 0.1503 -1.501 0.0795 -1.123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AD13900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.1649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13551187792527457457 10369192 42 15502372331339296363 106641 1 9583517620816126212 10670039 82 18342453730286091825 10906281 52 17675928698853248026 11135926 11 17060350599482501615 11211813 163 18343303630439208861 12013929 112 18334582296272071886 12082328 90 18336269036622969171 12120059 9 16558168506519131694 12373685 5 16558202492542200674 12758862 11 17845928628134930153 13782708 43 17274833480302015666 13811026 1 17346601868195273206 13914758 101 18412267238118052038 14294032 229 18042119865063051052 14664723 55 18259989283785737461 14849402 71 7997677693908861398 14856354 85 17167868612206193955 15064981 113 18129927984980290629 15064981 194 17604442919101256899 15183329 4 18342735221587661683 15276724 80 17603574210415666196 15350500 16 13542462064181241815 15419008 91 17846200177917590736 1577012 14 17676758846774030651 18603816 31 14476951312308320701 190975 80 12463572877223899506 20105231 36 17346314956307495903 2026 5 16917354735913854710 20505436 4 18187351131225397563 21095123 293 15864068758670012516 21133410 127 17903355902107904973 21756936 100 18187649120245080379 21792961 116 17632580457302513971 21987483 16 13182152151183334054 22149856 69 10951508023848668482 23559900 14 17274248591254863459 23576562 1 18190739924260713029 3418910 222 11458428999202133742 3663271 9 8790619095607183796 3711267 37 16877950434266725828 4112364 45 13407090214741331118 4149490 64 12606819511216714789 44880568 143 18273215330847856592 474113 269 17560523903163623854 504579 68 18342174475485330058 58083652 198 14548735157456670626 5937810 71 16805896194819158684 59682541 35 10737285740317038485 6081469 158 17632295683390051860 6126387 218 12607410970873364339 636783 166 17676767553048040229 9689198 14 13767926823983977746 9831232 110 18059862775301230982 9962374 69 13038891244918859056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 29.04 2.45 2.04 32.3 0.15 -0.71 -4.04 19.95 -4.42 0.51 1.3 0.71 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 73 19 49 42 54 60 51 68 34 22 21 23 12 35 77 52 50 56 66 31 44 17 36 69 63 61 38 5 33 47 62 59 28 55 27 46 79 72 11 58 32 41 45 74 78 15 67 39 20 37 30 13 40 75 26 18 71 76 2 48 24 25 16 6 64 29 43 4 9 53 57 70 14 10 8 65 7 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.19 11 0.4 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.19 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.16 3 -0.36 30 -0.3 31 -0.15 32 0.14 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 6 -0.62 7 -0.71 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 5 7 30 31 32 rings 6 10 19 20 21 24 25 rings 6 12 18 22 23 26 27 rings 6 6 12 13 18 28 29 rings 6 8 9 14 15 16 17 rings 34 0 0 0 0 0 0 0 1 1