52693681 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 16 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 23 23 14 17 6 9 8 10 21 23 15 17 7 8 11 13 12 10 24 25 26 27 16 28 16 29 18 30 15 19 20 31 18 32 21 33 22 34 22 35 36 37 38 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 7 30 18 32 17 2 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 -2.2085 3.2977 6.0559 -7.0584 -1.5792 3.724 2.754 5.0623 4.3842 5.5296 3.1283 5.4377 1.3454 -3.4903 -2.9574 4.4687 -1.0862 0.3398 -4.8681 -3.837 -5.7165 -5.2099 -7.5161 4.0143 4.6926 6.3408 5.2104 2.3929 6.478 1.1265 4.7581 0.5868 -5.2077 -3.4517 -5.88 -7.1195 -7.3119 -8.6045 -1.363 1.5684 0.7714 0.3118 0.3894 0.2845 -0.6577 -0.0993 2.4986 1.9689 -1.9771 -1.4157 -0.2998 -0.4445 0.4451 -2.3542 -0.5215 -0.8713 -0.5067 1.3013 0.3517 1.2446 -0.6249 3.4423 2.6762 2.7023 1.751 -2.7278 -1.72 0.5037 -3.3808 -1.6605 -1.221 2.0027 1.9074 -0.399 -1.6567 -0.5211 -1.0778 -0.2005 -0.4619 -0.1767 0.7067 0.019 0.3621 -0.0969 -0.1999 -1.0405 0.6183 0.1726 0.4746 -0.3803 0.5576 0.529 -0.0993 -0.2258 -0.644 1.2554 0.0601 0.998 -1.1496 -0.6128 0.8378 -1.0831 -2.0672 0.8985 0.0971 1.1744 0.734 -0.9344 -1.3843 1.99 1.5395 -2.1453 -0.8438 -1.2102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03240AB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10 15 15985102977528988460 10299344 5 18260266356953511363 10411042 1 17982456199044845930 10554248 39 18043256932100076021 10591671 39 17530962467371085543 10595046 47 18408040714909223809 10638233 991 18408322176975106905 10670039 82 17168411753337942568 10912923 1 18333730247395090051 11101153 10 18412543215511127149 12107183 9 17688306111241532098 12166972 35 18334859415893851305 12236239 1 18407760356782375931 12516196 113 16200146604155896559 12596602 18 18343863308229158571 12616971 3 18410301319532869206 12730499 353 17846493743000126042 12788726 201 17676197013480516617 13167372 99 18337388352355633152 13533116 47 18341052998972984650 13785724 45 17687742057899259710 14251764 18 18333452053456875555 14294032 229 16806986935944888665 14429380 56 18272661121030829381 14528608 73 18335419045604937244 14933364 13 18272651255670142125 15183329 4 18113330908008261573 15250474 111 18261407627884532606 1577012 14 18260261980054951793 17844677 252 18201155571686767197 18335252 98 18272364223317506803 19427546 62 18201154352712919394 20157964 124 18343019995363064594 20281389 69 18409732876263463705 20554085 129 15267072436807088769 20612939 158 18413668020036914946 21033648 144 18271533004910292942 21033648 29 16988572307082949421 21150785 3 18335141969117732655 21267235 1 17604153632781743175 21315759 40 17749390403125141763 21344244 78 18267323091489862154 21781051 124 16877939391525863239 221357 26 18271807956132510396 2297311 6 16225763017691439889 23081809 10 18187082884277647907 23522609 53 17968916661787334817 23559900 14 18335991853120194089 255183 451 18046058535458638350 29717793 49 18040430014928139134 3004659 81 18186800318448166354 335352 9 18413383247200898678 34797466 226 15647057027825462560 3633792 109 18272660082244660463 397830 11 17202466828627821889 4073 2 17917142806360113154 4325135 7 18113337518590379101 44555599 121 18337102492829678489 474 4 18201153244489699728 504579 68 18407759222536490167 5104073 3 18202003179820798786 542803 24 18334857229317173282 54446538 1 18408886260731088857 6025842 7 18412825802905225990 8272917 22 18410570713220347734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.59 19.27 2.06 1.01 13.68 0.32 0.03 2.89 3.05 -3.6 0 0.7 0.08 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 992.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 16 15 11 7 22 14 21 13 19 17 18 5 3 20 9 4 10 6 2 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.28 11 -0.15 12 -0.15 13 -0.18 14 0.04 15 0.23 16 -0.15 17 0.33 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 0.08 7 0.03 8 0.08 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 14 15 17 rings 6 14 15 19 20 21 22 rings 6 2 3 6 8 9 10 rings 6 6 7 8 11 12 16 rings 23 0 0 0 1 1 0 0 1 1