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-3.0097 -3.0402 -0.9405 0.6978 -0.3407 1.2835 -2.1583 1.2352 -0.3886 -0.5551 -1.2649 -0.1001 2.8829 2.3985 1.904 1.8209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004B0C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.8102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.416 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15647055992738246599 10076449 9 16661215715743327554 10319926 262 14273448155336207111 10554248 39 17916293962282712527 10693767 8 11455901234522157180 10906281 52 17968948616385551996 11456790 92 18041268882123319360 11475781 23 15769769105406823403 11578080 2 18115595992435121776 11646440 116 17167858677461450796 12035758 1 16515399689967187787 12236239 1 18413382150744736159 12422481 6 17676489398307116149 12788726 201 17847064376143306752 13533116 47 18113894936483939938 13690498 29 16486399045179138575 13782708 43 11314305049202296721 14211702 104 11025793168093889425 14849402 71 18262522614996543061 15081414 286 17530682121564624718 15082195 135 16845299345215079272 15183329 4 18272087206295082317 15188451 53 11674880017986434833 15238133 3 18131625677614032371 15392192 104 16661510509365403259 15475509 35 12324235092339595724 1577012 14 18413386536660232335 15840311 113 18335422331682245261 16994733 274 18130500959319263560 17913733 40 17312819360415254163 18222031 100 11455893559151425975 19958102 18 15123799461483785573 20511986 3 17275379932610995542 21033648 29 18130215060240972464 21130935 74 18113054935375729579 21424621 283 18411983568154694523 21521239 73 11384108640187379509 21781051 124 13984662508342326440 21781055 127 18334860572184572052 21792934 111 16950835926289554029 22122407 14 18269281316650148105 22149856 69 17313112917409079603 22182313 1 16371823224346278406 23081809 10 18342166783135904759 23559900 14 17240482529437649110 23569914 152 12819681452965753073 24771293 8 18188488098613927204 3663271 9 18334856139060365515 3680242 22 17313377967951107812 3918712 181 17846498089655242713 392239 28 16805323336128174239 394071 54 17821723962018233108 4093350 32 18343305851386051334 4340502 62 17675922114288769554 465052 167 13406793328656376126 5104073 3 17603864554452350946 59682541 52 13614244758895684365 6328613 192 18272087193489295225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 643.91 18.54 2.83 2 24.22 1.47 0.21 14.92 -4.39 -0.95 -0.31 -0.05 -0.35 -2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 2 1 5 6 4 7 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.14 12 -0.28 17 0.06 2 -0.68 21 -0.14 24 0.49 25 0.28 26 0.28 27 0.28 3 -0.68 31 0.28 4 -0.57 5 -0.68 51 0.15 58 0.4 6 -0.68 66 0.4 67 0.4 68 0.4 77 0.4 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 31 32 33 hydrophobe 5 7 8 9 14 16 rings 6 10 11 12 17 21 24 rings 6 11 17 20 22 25 26 rings 6 7 8 10 12 13 15 rings 33 10 10 0 0 0 0 0 1 5