2813776 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 35 8 8 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 9 10 10 10 11 12 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 13 16 7 9 10 12 13 15 9 15 8 11 11 14 28 29 13 16 30 31 18 19 32 17 22 23 20 33 21 34 24 35 24 36 25 37 26 38 39 27 40 27 41 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 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 -8.4933 -1.0895 -1.8677 3.1679 -0.6884 1.5637 3.1345 1.8544 1.9108 4.4259 1.1042 -2.0992 -0.3264 4.8781 0.2691 -2.5942 -4.0258 5.6723 4.4956 6.0918 4.9153 -4.9585 -4.3684 5.7134 -6.3 -5.7098 -6.6757 4.3114 5.1649 -2.2391 -2.6487 -0.1728 5.9724 3.877 6.713 4.6213 -4.6947 -3.6261 6.0402 -7.0408 -5.9857 -0.9016 2.1154 -1.4293 1.3883 1.02 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16 17988369259658986134 11991303 11 17390501900906077501 12166972 35 18342741822957982393 12236239 1 18410856594812242905 12422481 6 17704072863165637302 12522641 33 18263934409987039580 12895836 83 13479144518084457570 12925494 130 10734785408064038163 13533116 47 18343584066398038944 1361 2 18408887334926996426 13782708 43 18060414707866881021 13914758 101 18341894070308845397 14068700 675 18272370824365190570 14216079 64 18411697669240602919 14251757 52 12035445034841432791 14251764 75 10950893388344022018 14347332 77 18337387136869124497 14565420 104 10952054450387955324 15001296 14 18339352076017940154 15119646 104 17988647389431335511 15183329 4 18260266356610496571 15188451 53 17703791401047187526 15475509 35 17703782609697967730 15475509 8 18040716931444063677 17857418 61 18273498970060030107 19438510 23 8141788470857391622 1979834 28 13254803447066669424 20028762 73 17988644065037497806 20567600 234 12823290217198808339 21304304 249 17847066571040835310 21307412 95 18114476586308555306 21521721 280 9079117774171097261 21641784 216 16009021748815493309 22079108 93 11167942463285027449 221357 26 17676481752938541165 2215653 11 18113339712611986962 22224240 67 11312058756006268029 22956985 138 15624004602961369900 23522609 53 18054543315601426256 23559900 14 18260552276540794376 23569914 152 17321789025813989767 23569943 247 18338516314380113099 2838139 119 11458421319483408246 29717793 49 18333729152173368821 3004659 81 18413108368280981378 3014063 24 18272368659227244223 3472631 163 11386375837437774130 34797466 226 12035719891315400785 376196 1 16593666419884833580 3886686 26 15906607558074045742 392239 28 11527945651325568183 4340502 62 11600005453039989792 46194498 28 17530686545681723900 463206 1 18340485668195385618 465052 167 16630527336851885176 474113 269 17274813633105180391 5085150 59 16558746837230345711 5104073 3 11743828145791410188 5372103 7 15431186719627753286 54076057 255 13479132406350594943 59682541 52 18040435498936750766 6438161 24 18342731918810980899 8988823 20 17917706950562186984 960060 61 17968107412934040726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.95 20.13 2.58 1.43 21.06 0.67 0 15.05 -5.27 -3.85 -0.69 -0.32 -0.28 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 132 104 62 154 152 155 73 47 112 119 44 151 75 142 134 46 19 63 64 59 103 153 41 10 95 91 7 17 156 12 131 54 34 85 74 65 97 133 86 158 138 5 94 150 100 140 124 92 110 58 50 108 139 143 129 81 48 145 29 147 146 37 4 70 116 11 111 67 26 33 61 71 141 9 24 157 16 105 109 45 31 76 89 122 149 88 136 137 32 30 123 101 130 135 53 127 52 96 84 55 66 60 102 6 3 40 36 118 98 125 128 87 83 79 35 21 77 25 51 106 144 117 42 39 120 107 121 14 90 2 126 20 13 18 69 68 82 72 80 57 27 99 49 115 56 93 148 78 113 22 38 15 114 23 28 43 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.11 10 0.4 11 0.14 12 0.36 13 0.72 14 -0.14 15 0.45 16 0.42 17 0.09 18 -0.15 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 0.11 3 -0.57 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.42 6 -0.58 7 -0.42 8 -0.23 9 -0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 7 8 9 11 rings 6 14 18 19 20 21 24 rings 6 17 22 23 25 26 27 rings 6 5 6 9 11 13 15 rings 27 0 0 0 0 0 0 0 1 2