4514642 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 49 50 51 52 53 54 55 17 16 16 8 8 8 7 6 6 6 6 6 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 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 16 16 16 17 18 18 18 19 19 20 21 21 22 22 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 33 33 33 32 12 15 15 22 26 11 23 33 8 11 15 9 13 10 14 18 34 35 12 17 19 36 20 37 17 21 24 38 39 40 41 20 42 43 23 44 23 25 25 45 46 27 47 48 28 29 30 49 31 50 32 51 32 52 53 54 55 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 12 2 11 17 16 38 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 49 50 51 52 53 54 55 10.0397 -1.7718 -3.8186 4.2832 -4.1523 2.9783 -4.2827 -5.7168 -6.4529 -5.7817 -3.6428 -2.1752 -6.3633 -7.846 -3.4538 0.1476 -1.3013 -5.5724 -7.7563 -8.4977 0.8822 2.9266 2.2717 0.8025 2.192 4.8304 6.1325 6.1437 7.3163 7.3543 8.5269 8.546 3.2115 -6.3948 -4.8253 -5.7957 -8.4371 -1.6592 -4.8857 -5.1503 -6.5194 -8.2638 -9.5823 0.3795 0.2439 2.6616 4.1657 4.9915 5.2212 7.3127 7.3539 9.4476 2.2632 3.783 3.7928 -2.0815 -1.064 -3.2351 1.1473 1.8291 0.674 -0.4996 -0.557 -0.3636 -0.0927 0.7315 0.551 -0.8084 -0.4219 -1.6037 1.4378 1.5409 1.3984 -0.8666 -0.6734 1.1019 1.2403 1.003 1.675 1.5761 0.7494 0.0417 -1.3362 0.7705 -1.994 0.1126 -1.2695 -0.7134 -0.5004 -0.6196 -0.9592 -0.2711 2.5396 1.8462 1.5551 1.9464 -1.062 -0.7182 0.9167 1.9445 1.798 0.0649 1.6365 -1.91 1.8476 -3.0714 0.6901 -1.2456 -1.1526 -0.8125 0.162 0.1274 0.1956 -0.1576 -0.5504 -2.5659 -0.1429 -0.1645 1.0012 2.3085 -0.3593 -0.2659 -1.3717 0.9595 0.0836 -0.3828 -0.4571 2.5524 -1.4136 -0.2479 -1.5199 -0.24 -1.4486 0.8257 0.8972 1.0979 0.8625 0.6778 0.8326 0.4604 0.6151 0.429 -2.8001 3.123 2.3909 -2.2863 1.8589 -0.6987 1.8336 3.5507 2.4994 -2.3537 -0.2807 -2.467 1.719 1.8507 1.6428 1.7231 0.6973 0.9745 0.3164 0.5929 -2.9253 -1.9764 -3.7209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044E35200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.7296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16415477190332869912 10533779 47 14836136446565068654 11135609 201 11312056539438918996 11331351 85 17967528003912217828 11456790 92 17988934396642078177 12373685 5 17418370311860282919 12522641 24 18272367638186162184 12592606 108 18409162251219497123 12741549 16 17489864942960076817 12758862 56 17968371342268085193 13540713 4 16413809085481676348 13540713 5 16126096815550973292 13673619 4 18260543420719766908 14028597 1 17989213598689798971 14251764 18 18272933842584719336 15183329 4 18411146852653916119 15347590 135 16773800277076744106 15392192 104 16487253322790575364 15419008 145 16917351402855429856 15979999 66 14562533985931218758 16991971 28 17167867444233259852 1754911 235 12396302547996546778 1818759 1 18113338608868545986 18603816 31 17917418887469758599 19301679 30 17131278948746289808 19315958 150 18262517117622657064 20105231 36 16950282914579421027 2026 5 18261387785662931210 20721686 56 18260548888287001219 21150785 3 12685090384700815768 21267235 1 17894911832155077961 21304304 249 18411416216118582614 21403212 168 14476960086984086060 21781051 124 17531544173436658963 22224240 67 16415476082420971252 23559900 14 18193267727558269945 23569917 315 18264488563594685171 23576562 1 13335320705112010050 24893992 56 14189283902851724047 249057 3 16370724854730883435 2838139 119 9583519824350822146 3004659 81 15864064403710752213 3178227 256 16917062279343713488 3383291 50 18113622291680630099 439807 62 18408881833580006602 5028188 123 13118002215108409523 504579 68 15140682479671433541 54039377 194 17603591832587217114 5470011 282 16008750204594545394 5937810 71 7997707410777130279 6081469 158 17676481719417631058 9962374 69 18261948669282616404 999808 66 17894356570219218137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.1 30.39 2.24 1.88 29.04 1.01 0.49 15.57 -8.49 0.73 -0.27 -1.06 -0.32 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.31 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 43 71 20 63 88 13 48 73 49 78 67 50 8 65 87 97 51 24 52 54 82 95 34 28 41 75 98 45 70 80 21 5 94 92 81 100 91 64 15 57 62 72 96 36 68 17 89 32 99 38 33 76 37 58 90 27 86 18 74 66 83 46 23 35 6 16 79 84 56 19 29 31 55 60 61 53 85 30 25 42 69 47 40 11 2 39 22 26 101 59 77 4 14 12 93 7 44 10 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 0.14 11 0.62 12 0.12 13 -0.15 14 -0.15 15 0.58 16 0.03 17 -0.18 19 -0.15 2 -0.24 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.42 27 -0.14 28 -0.15 29 -0.15 3 -0.38 30 -0.15 31 -0.15 32 0.18 33 0.28 36 0.15 37 0.15 38 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.24 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 7 11 12 15 rings 6 16 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings 6 8 9 13 14 19 20 rings 33 0 0 0 1 0 1 0 1 1