70568817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 12 11 13 16 13 14 8 11 12 9 14 34 9 10 29 11 30 31 32 13 33 15 17 35 36 18 37 38 19 20 21 22 23 39 24 40 26 41 27 42 25 43 25 44 45 28 46 28 47 48 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 6 9 10 29 3 1 9 7 8 11 30 1 1 12 1 6 13 33 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 0.4503 0.0471 3.5569 2.4275 -4.2386 0.2913 -2.7987 -0.9206 -1.6247 -1.2013 -0.3134 1.2519 2.4537 -4.0279 -5.0757 4.7912 -5.6146 5.9026 -4.9983 -6.7301 6.2476 6.5907 -5.4978 -7.2296 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openeye.com 2012.11.26 69.1241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 44.491 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259989270774215204 10076449 9 8502371153075959582 10087517 78 18411700993503124445 10280341 67 18116428147277737829 10554248 39 16629974222415757214 10906281 52 18115040696398525030 11456790 92 18334288791398089240 11475781 23 18272097080356064396 11524674 6 14706927367006213761 117089 54 10806489024573667917 125118 31 18409731785842975916 12838862 33 18260258617691898501 13673619 4 11241969295786606710 13782708 43 7853576781902532654 14344974 204 11747520348687513161 14347424 109 18335978671955662114 14598715 104 18131343133528069064 14767858 380 13686297971908409422 15021287 119 15213299776356686694 15183329 4 12463575080130795932 15461852 350 17703787055141606437 16994733 274 18272646848759422586 20511986 3 17775564247824023334 21130935 74 18260546745272614794 21150785 3 13542463168061689740 21267235 1 10015577316505324119 21424621 283 18408044013328439466 21756936 100 18408885157610685643 21781051 124 12324239435168438392 21781055 127 17895489033880697590 23522609 53 17169293583475333420 23576562 1 14620212192612808081 249057 25 17459199636680765191 2838139 119 18271523203473124133 3525247 154 17987793012688355825 3918712 181 18338511920665485409 4169191 19 17917437535584579168 445580 167 12175617404490434082 44802255 64 17561082527604956759 504843 32 17632574993730042607 54039377 194 10519694623544733477 5470011 282 12679457586420950360 6328613 192 18411138026211429049 636775 72 18340768238457530064 636775 8 11025788774901151120 7226269 152 18412267241912087105 9896288 288 12035991475230744903 9995097 26 10809345521458502258 999808 66 11674877801219054777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.64 24.31 2.9 1.31 19.16 0.81 0.11 20.56 4.87 -3.3 0.43 0.67 -0.33 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 33 35 54 13 7 42 36 56 67 32 39 19 76 29 30 70 62 45 48 55 73 8 2 53 34 20 18 21 46 49 71 58 9 12 44 17 68 24 64 65 16 3 22 43 28 5 66 31 63 4 14 37 10 51 11 38 50 23 60 6 26 15 41 52 40 59 57 74 72 69 27 25 47 75 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.46 10 0.23 11 0.58 12 0.59 13 0.66 14 0.57 15 0.2 16 0.42 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.43 34 0.37 39 0.15 4 -0.57 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 5 -0.57 6 -0.59 7 -0.65 8 0.22 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 6 8 9 11 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 7 1 6 8 9 10 11 12 rings 28 3 1 2 0 0 0 0 1 4