3582922 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 16 9 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 6 9 10 21 11 17 15 18 20 14 20 41 11 28 29 12 30 31 16 21 22 14 15 32 33 34 35 36 37 19 38 19 20 23 24 39 40 25 26 42 43 44 45 46 47 48 27 49 27 50 51 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 49 50 51 2.005 3.1003 -1.1984 -4.0682 2.4537 1.1983 -4.4924 -3.6336 1.1364 3.4418 -0.0902 4.259 -4.9887 -4.8585 -3.8535 -0.3767 -2.2035 -3.039 -1.7491 -3.5307 4.041 5.2398 -1.8233 -3.5602 4.8039 6.0025 5.7844 1.7963 0.913 3.1132 3.997 -5.0188 -5.9469 -4.8694 -5.7094 -3.8375 -2.898 0.3156 -2.7596 -2.3302 -2.8137 5.4206 -2.0996 -1.0558 -1.3651 -3.8773 -2.7995 -4.4409 4.6337 6.7661 6.3781 -1.2738 1.7456 -2.1585 3.0962 -1.8167 -0.0684 -2.3235 -0.9955 -2.5508 -1.004 -2.8704 0.0711 0.9677 -0.2845 1.9589 -3.7699 -2.6083 4.0622 -3.5998 -1.9966 1.4096 -0.2682 3.6424 5.4269 2.4085 0.7308 2.069 -3.4202 -2.1867 -0.7158 -1.9444 0.6965 1.4583 -0.0188 -0.9491 2.265 1.4866 -4.4625 4.1373 -4.1355 -0.7482 -1.3069 3.4386 4.4232 2.7292 5.415 6.203 5.6993 3.4504 0.4666 2.8469 0.08 1.6636 0.5352 -0.3458 -1.1892 0.1295 -0.8029 0.8638 0.9459 1.0904 0.2018 0.443 0.2532 1.1102 0.4794 -0.7986 -0.2613 -0.1807 -1.0993 -0.1051 0.7701 -0.4891 -0.9926 -0.605 0.1649 -1.0941 -0.7672 1.016 1.9527 2.0934 1.1613 -0.8099 0.4637 2.1727 0.9255 1.5321 0.2342 -1.2557 0.8783 -1.8364 1.4108 -0.7524 -2.0331 -0.9831 -0.6016 -1.6535 -0.4772 -0.0133 0.4194 -1.8198 -1.2385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036ABCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.3352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18268144447512323284 10556698 54 17837499544426819845 10670039 82 18341050812971605522 10838868 217 17324333252649358792 10871710 139 18340481253517482167 11014199 57 17763179541726448475 11059048 146 18339354146313496284 12100795 323 18191299369483760885 12107183 9 18191574264934896234 12596602 18 17095521829097580003 12788726 201 18262227949800278680 13561361 72 18410848902014535064 13761468 95 17987536839299512313 13944108 23 17621041962910525945 14251757 5 18341617078486746832 14251764 75 18198070183715481633 14347329 18 18413106169336776122 14790565 3 18409169887676338178 14840074 17 18335991938734794305 14950920 106 17458334209049209427 15575132 122 18408603669437206635 15961568 22 18410858793735200079 16067690 210 18041555944261761689 16992787 43 18339073793383702541 17899979 19 18336264639731453437 19611394 137 17826526740974167523 21388113 180 18267305322540550037 21734292 116 18410571816304081041 21859007 373 18200583805204633040 22864921 10 18261679173144157644 325973 47 17546725950414069753 4487111 67 18410852131677071209 5047190 48 18263646160644090397 50677037 204 18051409866175295329 53794403 172 17761775062194366661 550186 7 18201164337730823639 6036956 94 18261111868458402037 6475588 51 18119815952856035212 653340 110 18410007732437322893 6608658 132 18268699679536686431 7808743 9 18412262860871761587 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.9 13.72 6.62 1.15 8.87 5.22 0.06 10.36 -0.49 -8.9 -2.08 0.41 -0.13 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.512 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 72 86 63 19 50 82 29 18 44 67 77 60 30 59 55 6 73 54 84 51 80 5 71 52 24 85 21 11 39 12 17 46 2 78 58 64 7 31 36 20 76 48 43 79 23 66 35 32 69 25 10 65 83 74 53 49 45 3 37 75 27 57 13 47 16 61 42 33 22 70 56 15 41 62 26 4 34 28 9 14 38 68 40 8 81 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 1.09 10 0.25 11 -0.04 12 -0.14 14 0.3 15 0.28 16 -0.15 17 0.05 18 0.28 19 -0.15 2 -0.19 20 0.71 21 0.19 22 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.28 38 0.15 4 -0.56 40 0.15 41 0.37 42 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.57 8 -0.73 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 18 23 24 hydrophobe 5 3 11 16 17 19 rings 6 12 21 22 25 26 27 rings 27 0 0 0 0 0 0 0 1 2