85154 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 9 11 17 37 17 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 15 33 16 34 15 16 17 35 36 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 -0.0644 -5.5199 -6.1574 4.7192 3.4025 5.8959 2.2698 7.2263 0.9458 8.3727 -1.3414 -2.2253 -1.7393 -3.9322 -3.5252 -3.0393 -5.2876 4.5952 4.9594 3.1476 3.5249 5.9893 5.6775 2.5091 2.1617 7.1625 7.4358 0.7292 1.0229 8.2071 9.3141 8.482 -1.912 -1.0845 -4.2055 -3.3167 -6.4365 -1.1352 1.8501 -0.0877 -0.3678 0.2628 0.6122 -0.7629 -0.035 -0.1365 0.9614 -0.7149 -1.5703 0.5615 0.136 -1.1433 0.9884 0.5813 -0.7778 -1.213 1.0956 0.6794 1.0535 1.4369 -1.5916 -1.2116 -0.4319 -0.8803 0.6811 0.2653 1.8076 0.4803 1.3488 -2.5674 1.2444 -1.8226 1.9897 2.1405 0.6727 0.0172 -0.9853 -0.1722 0.2861 -0.1724 0.2896 -0.5594 0.704 -0.4748 0.4051 -0.2425 0.7853 -0.1355 -0.5138 0.5141 -0.418 -1.1822 0.485 -0.3803 1.2931 0.8279 -0.8622 0.9677 -0.706 -1.579 0.1062 0.004 1.721 -1.1492 -0.7579 0.5432 -0.5385 1.3178 -1.0208 0.8315 -0.1774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014CA200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12612759025642953814 10066227 49 17345763980448563654 10299344 5 10159699106241377872 106641 1 16008755714810479497 10730089 173 18410293592554374636 10968037 39 18131351912266790839 11315181 36 17632301202644144856 11719270 70 17703790281116505950 12091667 2 18334860545026826594 12236239 1 18259981552622902523 12714333 28 18334295370918337474 13288520 33 11671781568075206819 13533116 47 16878212088385486024 13668630 136 14764349345035208524 13964095 4 18272653441776814708 14123256 10 17775286067107599718 1420 363 10952051156880949784 14251752 14 18341611499788387706 14251764 18 8718822090299068066 14251764 46 17385723603875542899 14729087 3 18113615694958613052 14849402 71 8141782990849289966 15048467 5 18040997345642492644 15183329 4 18272091574524482250 15242439 84 17846777421009956386 15348495 7 13407089140898734668 15690457 1 10375864165012732389 15716309 27 9727633904261590872 17834072 8 18202845461461749584 17834076 25 17894630361916121426 18335252 98 18261117391791372275 200 152 14836122152518475747 20281389 69 17530679910310763340 20526848 3 17968099716094391484 20621476 8 17822009792782774518 20735858 18 11674879982930669649 20767249 213 17821729433447709632 21150785 3 18341893008507723382 21267235 1 18201717401603244331 22224240 67 13551192208249833792 2297311 6 17203609285432974505 23035841 295 11096164141396061260 23198884 109 18202566159253226528 23402539 116 18412541033113209774 23559900 14 17917984027449915936 246663 6 14836123282010225461 300161 21 18261110781925945514 33532 11 11095896947819106556 351380 3 11743839149402267132 3545911 37 18413388739287586026 59682541 35 10881693416304217940 59755656 520 17168141256271325434 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 20.42 1.31 0.84 34 0.03 0.01 7.17 -6.68 -1.32 -0.01 -0.22 -0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 663.25 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 111 85 71 120 35 104 32 13 37 9 45 47 93 16 121 119 30 116 22 75 31 24 99 19 110 88 11 63 92 14 17 56 94 38 55 98 3 69 108 44 8 36 60 2 43 72 6 39 15 73 77 21 42 83 58 62 52 67 68 118 34 102 115 90 50 48 28 49 61 76 80 106 107 20 79 40 41 113 26 59 5 54 25 101 81 86 70 96 18 29 117 57 89 114 78 23 82 122 53 4 97 7 105 103 64 91 112 27 10 12 84 109 51 65 33 95 74 66 87 46 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.63 2 -0.65 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 5 4 5 6 7 8 hydrophobe 6 11 12 13 14 15 16 rings 17 0 0 0 0 0 0 0 1 1