46916716 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 8 8 7 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 40 2 41 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 20 20 21 21 22 22 23 10 18 5 14 18 7 10 15 7 11 24 8 9 10 25 26 27 13 28 29 12 30 31 19 20 16 32 33 16 34 35 17 36 37 18 38 39 40 41 19 42 43 21 22 44 23 45 23 46 47 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 5 3 7 11 24 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 -3.1124 1.3072 1.7908 -0.9558 1.3757 -2.8739 -0.0645 -4.0964 -3.2183 -2.3376 2.2853 -3.8652 -4.7449 3.1464 -0.3639 -5.0851 3.4935 0.9696 3.295 2.1224 4.0912 2.9304 3.9104 1.408 -2.1439 -0.4587 -0.0803 -4.8506 -3.8107 -2.3385 -3.9121 -4.161 -3.1309 -4.0635 -5.6548 3.2507 3.8223 -0.2125 -1.0421 -5.4836 -5.8753 4.5336 2.8524 1.3593 4.8614 2.7913 4.5354 2.1201 3.9231 1.6533 1.2441 0.3881 -0.1574 0.0904 0.0567 -1.0013 1.1733 -0.7908 -2.3264 -1.269 1.7707 2.5094 -2.1123 0.5801 2.775 -0.7033 -1.9943 -1.8207 -3.097 -3.0118 0.5706 -0.6956 -0.761 -0.1729 0.67 0.6056 -1.2013 -0.4454 -2.8752 -2.9482 -1.8304 -1.078 2.7014 1.834 2.4634 3.3403 -3.082 -1.6155 0.6733 0.5625 -2.081 -1.7664 -4.0235 -3.8722 0.3563 -0.1299 0.05 0.4071 0.6726 -0.2286 0.2432 -1.1229 0.9994 0.2015 0.3754 0.6044 -1.5131 -0.4766 0.8331 -0.2873 -1.3583 0.1597 -0.5997 1.0796 -0.8843 0.8017 -0.1833 1.7559 -0.8403 0.8008 -0.8225 -0.6125 -2.0288 1.618 1.6448 1.5057 0.0777 -2.1643 -2.0933 -1.0442 0.3853 1.9172 0.6149 -0.606 0.2889 -1.6908 -2.2479 1.8492 -1.6495 1.3511 -0.4041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBE46C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10616163 171 18264202689515811359 10928967 22 18186798080486005663 11387372 6 5680652432138170852 11578080 2 17896620555283182888 11991303 11 17263287229215643108 12107183 9 18190163750693318281 12363563 72 18335138725969440343 12553582 1 18268428121248649787 12788726 201 17835804475163481016 13009979 54 17895464933774526064 13140716 1 18262237853567569408 13533116 47 18117839907338055203 13911987 19 17911219634358703740 14576447 43 18408882932421364022 14767858 380 18269254830308909822 14790565 3 17472977779918276793 14931854 50 18343014501973799750 15342816 4 18334570270078591852 15352361 1 18409451422508511747 17492 89 18408889508117053511 17909252 39 18335133198599907250 20291156 8 18336263534743216419 20626108 58 18261121815037435314 20645477 70 18267028250142291679 20775438 99 17685810959109460911 20775530 9 18341049717528325467 21315759 227 18271534091458254291 21452121 199 18341061816909809840 21634736 98 18341324604447164866 21756936 100 10519110739588369610 221357 26 18413672400930456807 221490 88 18340762667625795643 23379529 103 18044643433432858918 235170 7 17346045484909666327 23559900 14 18339655468470685985 23596394 208 18201165360275937375 238 59 18198898111343465330 25222932 49 17682965384393284543 2838139 119 15409747196031270078 2871803 45 18340768131066730651 3004659 81 18272657886688716551 312423 11 18335695048935750611 312425 83 17275108366039330959 3737641 26 18196637524364744435 4017518 198 16033826026600751090 4280585 95 18198915897177831210 46194498 28 17416966128242418735 463206 1 18269831063726063899 5486654 36 18339349864483777363 6433294 58 18339642213822438907 6669772 16 17902787467164183188 7471813 234 18340211907396364654 7970288 3 18262521501788091887 88748 71 18411978100513984131 960060 61 18412833469089170191 9709674 26 18341054021565461235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 9.79 4.05 1.14 7.83 1.14 0.2 -7.83 3.09 -2.44 -0.62 0.22 -0.3 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 26 7 21 10 24 11 16 18 8 6 15 23 22 12 20 2 17 14 25 3 5 13 9 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.57 10 0.57 11 -0.14 14 0.3 15 0.36 17 0.14 18 0.57 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 5 0.44 6 0.06 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 6 11 19 20 21 22 23 rings 6 3 4 5 7 15 18 rings 6 3 5 11 14 17 19 rings 6 6 8 9 12 13 16 rings 23 1 0 1 0 0 0 2 1 2