108130 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 19 19 20 21 23 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 25 22 25 18 26 20 27 23 28 24 29 8 9 15 30 10 16 31 11 32 33 12 34 35 13 17 14 19 14 18 20 36 37 38 39 40 41 21 42 22 23 43 24 22 24 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 15 30 3 1 8 7 10 16 31 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 56 57 -4.9483 -3.6131 -0.7918 0.8973 4.7743 3.6071 -1.0509 0.2034 -1.0404 0.4105 -1.6487 1.2152 -0.8549 0.6088 -1.1881 0.1219 -3.0492 -1.4876 2.6196 1.4371 -3.6201 -2.86 3.4187 2.8273 -4.9368 -0.631 0.6971 5.4207 3.4622 -1.9459 1.0897 -1.6276 -0.0313 0.9596 -0.5479 -2.0395 -0.2868 -1.3712 0.9778 -0.7926 0.1449 -3.6696 3.0925 -5.3815 -5.5479 -0.1484 -1.6003 0.0049 1.6555 0.204 0.0568 5.0745 5.237 6.4968 3.0828 2.8067 4.4492 0.7474 2.4094 2.2344 2.0727 -0.2698 1.8833 -3.2793 -3.3898 -2.0284 -2.157 -0.8037 -1.0533 0.1712 0.0379 -4.5214 -4.6374 -0.6533 1.2885 -1.1382 1.0203 0.4537 1.3997 -0.1561 0.9249 1.9906 2.0256 1.8884 0.3246 3.215 -3.251 -3.5169 -2.2184 -1.8238 -2.4462 -1.7842 -4.419 -4.6742 -5.4267 -4.6853 -4.6315 -5.5602 -1.3917 -1.9826 2.7713 1.8733 1.0643 2.0703 2.8234 1.7659 2.7809 1.023 -0.138 1.4032 0.1557 3.2433 3.7871 3.6868 -0.2067 0.9142 1.1766 -1.2605 0.1998 -1.0844 -0.5149 0.4123 -1.4255 1.3241 -0.7693 0.6677 -0.1 0.0083 -1.4137 1.3099 -0.8274 0.4856 0.7149 -0.5705 -0.2382 0.3995 0.1336 -0.5075 0.5241 2.5782 -2.6572 1.324 -0.5969 0.122 -0.2245 -2.335 -1.8022 2.2313 1.7045 -2.0958 -2.0165 -0.8281 1.9925 1.9124 0.7237 -1.3263 1.213 -0.1038 1.4263 2.7796 3.0846 2.9714 -3.1713 -3.0522 -2.8539 2.2536 1.3501 1.229 0.4308 -1.2593 -0.6082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A66200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.4303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18337670815601699945 10382601 240 18120375354522157155 1100329 8 18409724106124627904 11513181 2 18059851719048674447 11578080 2 16984627435430093250 12236239 1 18411416181036053401 12422481 6 17755001013614486736 12592029 89 18263089825118970809 12788726 201 18050851314321061287 13140716 1 18334014999109938017 133893 2 17689749383693768833 13540713 5 17970906889929415500 13965767 371 17407422246527692449 14790565 3 18412546496348975257 14840074 17 18040435460793670068 15420108 30 18197201569260428463 17138139 8 17985518252543079255 18681886 176 18410851028165186920 19319366 153 18411693279995113819 20197701 30 18340764853764025763 20715895 44 17331113894099386665 20739085 24 18048317747657193642 20775438 99 15604511816453637502 21421861 104 17695078704032753057 23419403 2 16693312997855695969 23557571 272 17774719878854423328 23558518 356 18121496027432220788 23559900 14 17197418828915588983 23598288 3 18126005103343919262 25147074 1 18042400413001103676 35225 105 17395625912821906447 394222 165 18334012757353320395 404807 14 15762209774341451926 4340502 62 18041010497059356313 474 4 18334579005672799921 484989 97 18120361315034053495 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 7.58 4.91 1.73 2.18 5.94 0.08 -5.84 -1.02 -1.43 -0.06 0.22 -0.47 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.502 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 2 3 7 4 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.14 11 -0.14 12 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.08 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 42 0.15 43 0.15 5 -0.36 6 -0.36 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 2 21 22 25 rings 6 11 13 17 18 21 22 rings 6 12 14 19 20 23 24 rings 29 2 0 2 0 0 0 0 1 1