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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18113912524617903238 10411042 1 17762618383371183822 1200032 147 18335135423751253520 12098696 120 18411421717655521940 12539765 74 18272655679781882964 13008946 119 18270677692612423738 13008946 335 18260828224527974794 13248334 5 18339358540661489670 13533116 47 18263929835192299351 13782708 43 17750799831915841367 14017579 70 17240779418292597587 14565420 104 18334856099851823730 15131766 46 18271229591452124541 15152005 77 11963653535297289664 15419008 91 17749945541556406405 15439362 3 18410570670154415878 15685185 35 18271807998629087536 1577012 14 18059850675756008829 15890870 6 18412263978233548144 19302320 297 18187644760733150652 19304671 126 18060429010487804948 19309040 13 18273207616643306367 20505436 4 18131629010503418991 21033648 29 18113622304396271486 21130935 74 18262527975558528603 21781055 127 15984549884626179975 23522609 53 17703231716107759441 23523787 8 15410895193355089700 23523788 1 13912864403808069656 23729398 52 18265897952796541550 24771293 8 18334292110780054917 3178227 256 18263075531774511738 3411729 13 18411698759856419118 397830 11 18261399932357074703 4073 2 18334860524406727187 4112364 45 17968365784933819386 437795 51 18261399884553856463 4516262 110 18411691085055965933 4760202 70 18342727539125851607 5109719 28 18408889529422903105 5385378 56 18410009918754530916 58083652 198 18197214755691053777 58260988 587 18409730630090831850 6698420 124 18340487868009470680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 700.15 27.97 6.32 1.38 24.42 6.23 0.01 -45.6 9.49 -17.19 1.92 2 -0.17 2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 64 62 12 30 36 37 17 24 23 68 70 45 15 55 26 50 29 65 47 39 53 5 58 38 51 71 8 6 16 33 57 19 32 3 14 7 9 20 61 41 49 66 43 40 28 10 69 63 18 44 11 56 34 60 72 52 13 48 25 59 35 4 21 22 42 31 67 54 2 46 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 11 0.14 12 0.06 16 0.28 17 0.3 19 0.66 2 -0.43 20 -0.29 22 -0.18 23 0.78 24 0.34 25 -0.15 26 0.28 27 -0.15 28 0.16 3 -0.57 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.43 5 -0.57 52 0.15 56 0.37 57 0.15 58 0.15 6 -0.73 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 10 12 16 19 rings 6 31 32 33 34 35 36 rings 6 7 24 25 27 28 29 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 17 18 rings 36 7 7 0 1 1 0 0 1 4