6620238 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 56 57 58 59 60 61 62 63 64 65 8 8 7 7 7 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 33 20 27 7 8 11 9 10 12 13 20 47 22 23 24 9 34 35 10 36 37 38 39 40 41 13 42 43 14 15 44 45 16 17 18 46 19 21 48 49 50 19 51 52 22 53 54 55 56 57 25 27 26 58 26 59 60 28 29 30 31 61 32 62 33 63 33 64 65 2 2 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 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.6068 -5.5886 1.2795 3.9516 -2.2846 -5.2592 1.9388 1.7356 3.4598 3.2493 -0.1742 5.2962 -0.8533 5.6542 6.2844 7.0002 4.5965 7.6304 7.9883 -3.0529 7.4103 -4.5267 -5.4586 -5.8571 -6.1943 -6.4463 -4.9698 -3.6218 -2.823 -3.1659 -1.5683 -1.9113 -1.1125 1.6752 1.6067 1.4723 1.2692 3.9153 3.7407 3.5114 3.5585 -0.4844 -0.5259 -0.5736 -0.5846 6.0246 -2.7437 4.8756 3.6396 4.4282 8.3996 9.0417 8.4834 7.2018 6.8908 -4.9657 -4.6892 -5.8146 -6.5158 -6.9965 -3.1402 -3.7632 -0.9451 -1.5552 -0.1347 1.9335 -1.231 1.2007 0.5131 2.2693 1.0872 0.0331 1.3779 0.2051 1.5956 1.0481 0.289 2.3985 -0.5889 0.9575 -0.7982 -1.3075 0.7481 -0.1297 2.0448 -1.7319 1.9487 -0.2607 1.5164 -0.6986 0.4256 -1.0401 -1.6929 -1.5609 -2.4332 -2.1688 -3.0411 -2.9089 -0.8818 -0.1002 0.5023 2.2495 -0.7227 1.0098 2.5576 1.6389 0.6486 0.3319 3.0781 2.8799 1.6501 2.3454 -2.3491 -1.3597 -0.8037 1.2697 -0.2818 -1.6596 -2.7684 -1.4958 2.9508 1.5692 2.5543 -1.7157 0.4396 -0.9955 -2.5545 -2.0644 -3.6164 -3.3801 1.208 -1.6512 -1.1671 -0.4278 -1.0686 0.6603 -1.7644 0.2172 -1.7742 0.2728 -1.2125 -0.1119 -1.0367 0.9114 -0.8348 1.2116 1.689 -0.5344 0.4887 0.0693 2.3027 -0.2626 0.5132 1.8164 1.5922 2.4168 -0.5832 -0.5351 0.6008 -1.6261 0.6458 -1.581 -0.4449 -1.2164 -2.8012 0.8267 0.6865 -2.1418 -2.4653 -0.1862 1.3245 -2.1876 -0.4616 -1.8496 -0.0921 -1.6312 -1.9715 1.8787 1.1601 2.6463 -1.0963 0.709 2.5128 2.0189 3.2372 -0.2031 -1.2765 2.1184 1.7703 3.3472 1.4714 -2.5254 1.5291 -2.4305 -0.4107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0065044E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18261962954982282804 11524674 6 17846497028211880983 12422481 6 18337111142798262507 12522641 33 17390485434877203813 12838862 33 18272088254831695581 13668630 136 15791737411832842305 13782708 43 17676762077375816640 14394314 77 18261114037084472429 15021287 119 17822294595299226677 15183329 4 18409162234013039730 15320294 125 18334296478688058855 15328829 1 17822306716477502436 15406563 185 18201721803828866754 15439362 3 17248063434240833741 16110190 28 18408326596279728550 16112460 7 18268441289814090529 17913733 40 16271930411197927372 208703 8 17385724707350153609 21033648 29 16917342650360588318 21298829 104 18202286900765022822 21792965 169 18040442105477673822 21796203 349 18044408060735343321 229767 44 18411136943864157951 23516275 137 18120676659811475186 23522609 53 18191888883884086364 335507 130 17967818267473287588 3383291 50 18340775939708489943 392239 28 18202286905207657417 4093350 32 16271375097649080318 5104073 3 18130494341033161904 513202 73 17385999529438081020 563151 74 16486981665275419782 7226269 152 18060706082811917497 999808 66 17022905653029869979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.46 22.17 2.96 2.02 26.85 0.88 -0.46 1.28 -10.98 -3.09 0.69 -0.67 0.51 -3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 123 30 43 16 97 39 115 45 124 47 13 111 28 84 17 53 132 129 73 77 27 10 130 116 49 42 108 119 113 128 106 8 99 71 40 120 63 29 9 92 90 101 48 96 118 91 50 125 46 25 15 6 112 87 54 41 103 65 85 109 7 79 26 4 24 44 122 89 80 31 36 62 11 5 38 81 23 105 3 35 33 126 86 55 104 67 131 74 60 88 78 32 56 94 76 34 121 12 75 95 37 82 100 66 2 93 107 83 114 117 58 51 14 102 127 52 68 18 70 22 72 20 59 19 110 61 57 98 21 64 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.37 11 0.27 12 0.1 13 0.3 14 -0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.14 22 0.32 23 -0.24 24 -0.3 25 -0.15 26 -0.15 27 0.57 28 0.09 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.84 46 0.15 47 0.37 5 -0.73 51 0.15 52 0.15 58 0.15 59 0.15 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 cation 5 6 23 24 25 26 rings 6 12 14 15 16 18 19 rings 6 28 29 30 31 32 33 rings 6 3 4 7 8 9 10 rings 33 0 0 0 0 0 0 0 1 2