69201182 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 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 6 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 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 25 25 26 26 26 11 32 15 19 14 24 26 24 17 22 8 10 27 28 9 12 11 13 11 14 15 29 16 30 17 16 31 18 20 33 23 34 35 21 36 22 24 37 25 38 39 40 41 42 43 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 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 -0.5515 5.6928 -0.9014 -5.8401 -7.0317 -2.3524 1.5274 2.4254 1.7182 0.2409 0.3568 3.7564 2.3333 -0.9658 4.3827 3.6777 -2.3008 -3.3909 6.5238 -4.6128 -4.7057 -3.5567 7.9274 -5.9674 8.6341 -7.0198 1.9034 1.4076 4.2569 1.8072 4.1807 -0.1376 -3.3114 6.2001 6.4894 -5.48 -3.5369 8.3955 9.6524 8.2159 -6.7572 -7.3932 -7.7851 0.7545 1.1383 -3.1982 1.941 0.2602 -0.0626 -1.5884 -0.4368 0.5104 -1.1569 0.0276 -0.2477 1.6679 -1.968 0.9176 1.8668 -1.3045 -1.9577 -0.0103 -1.2939 -0.0151 0.5513 0.3628 0.7042 -0.2117 2.7493 -2.5216 -1.678 -0.9917 2.4124 2.7688 1.5731 -2.9539 -0.8358 -0.3389 -1.7884 1.5435 1.1469 0.1038 -0.9993 3.6962 2.955 2.2499 1.3149 -0.5019 -0.1643 -0.5931 0.4336 -0.5644 -0.6678 -0.3177 0.4414 -0.0085 0.6149 -0.6458 0.887 -0.0669 -0.1991 0.5606 -0.0325 0.5195 -0.6574 0.526 -0.0121 -0.5402 -0.3128 -0.0203 0.6669 -0.66 -0.2378 -1.7516 -1.2554 1.474 0.9007 1.6318 0.9413 -0.0099 -1.7024 0.955 -0.9795 -0.9022 0.8663 1.2837 -1.1389 0.3475 -1.2615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FED1E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113623370423698481 10050765 1 18052536862020770240 10165383 225 18409166598058190421 10411042 1 17831585645719159827 106641 1 11891339768034373292 10670039 82 18408598141873027117 10674148 151 18040713685123651288 11135609 99 9727051175573049049 11315181 36 17418099857653264418 11408170 108 15912783683092459806 11719270 70 18202565064986612926 11796584 16 18337956788047992586 12236239 1 18040718117208094862 12403259 415 18199749304967956529 12788726 201 17988927717044902992 12838862 33 17917700293895283434 13402501 40 18412544314726978989 13914758 101 18333452028404308314 14251752 14 18335422378968979380 14251764 18 18186235134995680706 14341114 328 16515688857847452013 14856354 85 16515687792084211555 15183329 4 18342464738096873592 15778101 99 18334859420383347543 15927050 60 18408602591058946898 16087824 20 18338798914073830060 17780758 139 11674873382510110183 18608769 82 18339648953586099027 19611394 137 17823433763251083753 19841028 212 18114457852927378522 20105231 36 12757149057303400560 21033648 29 18340480179031626112 21054139 6 12535632669457018836 21150785 3 13758354475330540746 21223535 225 17131565946349759337 21279426 13 18271536320656875630 21585482 111 18192714441645865797 21792934 111 18131343113097730888 21792961 116 18343027683075099243 21859007 373 18341881992639873928 22224240 67 13479134622617301768 23536379 177 17895193333771686110 23559900 14 18130785724541076976 249057 3 18412828010354548220 2838139 119 18412541041887760893 293599 30 18411700997971918043 3004659 81 18337115657568227788 3009799 131 17775286071618883752 335352 9 18342739650221137924 350125 39 18337106778800084460 3545911 37 18411140251315497161 4073 2 17895481444225326602 5104073 3 18114185177900138187 59682541 35 10809349957885575020 59755656 215 18342461422244886804 59755656 520 18187922919287771927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.74 20.72 2.34 0.88 13.83 0.28 -0.07 -9.98 1.53 -3.24 0.12 0.2 -0.13 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 60 27 48 118 10 49 140 83 71 77 127 70 47 78 109 103 67 52 102 32 33 35 114 20 57 137 93 66 8 84 110 133 39 9 97 59 129 128 55 41 14 65 22 34 69 94 46 126 130 28 72 139 105 2 29 112 122 43 64 12 90 98 92 7 30 54 5 141 123 89 63 74 45 4 75 100 116 96 91 13 73 23 136 132 106 79 16 18 117 88 36 51 24 37 40 143 86 87 111 121 26 81 19 99 44 134 38 113 80 115 25 85 120 6 138 17 11 119 56 124 104 135 142 21 68 31 107 108 95 131 76 15 3 82 62 58 42 125 50 53 101 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.53 10 -0.12 11 0.05 12 -0.15 13 -0.15 14 0.47 15 0.08 16 -0.15 17 0.4 18 -0.15 19 0.42 2 -0.36 20 -0.15 21 0.09 22 0.16 23 -0.29 24 0.63 25 -0.3 26 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 -0.62 7 0.28 8 -0.14 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 6 17 18 20 21 22 rings 6 8 9 12 13 15 16 rings 26 0 0 0 0 0 0 0 1 22