67826353 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 16 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 8 11 24 25 7 9 10 23 25 43 8 26 27 28 29 12 13 30 31 32 15 16 19 33 20 34 17 18 21 17 35 18 36 37 38 22 40 22 41 23 39 42 24 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 21 14 39 23 6 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 -4.5244 1.8439 -2.1989 -7.0912 4.0379 -5.5458 4.0377 2.6162 4.1193 3.943 0.512 4.2098 4.1103 -2.2181 -0.1632 -0.1777 -1.5282 -1.5428 4.2912 4.1916 -3.6417 4.2822 -4.203 -3.4133 -5.9466 4.4419 4.7048 2.6305 2.1973 4.826 3.0372 3.8894 4.2057 4.0413 0.3289 0.3436 -2.0424 -2.0665 -4.286 4.3579 4.1842 4.3446 -6.2147 -2.5246 2.4598 -1.2589 -1.9051 0.705 -0.1612 1.6799 1.9331 -0.6685 1.1791 2.1792 -1.1198 -1.5844 1.6059 1.9925 2.0791 1.7059 1.7923 -2.4868 -2.9515 1.3088 -3.4027 0.0821 -1.1619 -1.4776 2.6257 1.4248 2.6695 0.9927 0.8846 0.7989 2.2727 -0.4629 -1.2867 2.0911 2.2228 1.5697 1.7175 2.1858 -2.8394 -3.6654 -4.4671 0.6016 -0.0516 0.0233 -0.0341 -0.0352 -0.437 -0.0071 0.6289 1.1014 -0.1705 -1.8182 0.021 1.1463 -1.2224 0.017 1.2272 -1.1873 1.2251 -1.1893 1.4111 -0.9576 0.0149 0.3592 -0.0056 -0.0297 -0.0298 0.2434 1.4584 1.9131 1.4806 -2.3959 -2.3034 -1.865 2.0087 -2.2639 2.1903 -2.1297 2.1736 -2.1393 0.0307 2.4363 -1.7762 0.5654 0.008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040AF2B100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17129028161764802529 10928967 22 18046639914604465130 11315621 136 18339369578689698894 117089 54 17772208422372155526 11796584 16 18192990418404216604 12107183 9 18198915712510536409 12422481 6 18059303076136853407 13150687 139 17825689978640069228 13533116 47 18200594812604614201 13551218 46 18413107295071855135 13561361 72 18342455894116627350 14216079 64 18410571812969163839 14251740 57 18343586209718601286 14251751 18 18189325784919102266 14347332 77 18411696591615053693 14429115 67 18410013230026674886 14848178 5 18339917113240545028 14866123 147 17982736268838997345 14910302 57 18260819363398662565 15003188 105 18186794747944480642 15475509 35 18129657625157473585 15664445 248 17969224606578898972 17492 89 18267866086651010198 1813 80 17603862334249859149 1979834 28 17346884429139827254 20403669 9 18411699863583730198 20775530 9 18410567354244556238 21279426 13 18337102385576048685 21315759 227 18193265292169031318 21641784 216 15068609471270168269 21703447 108 18130222761097099488 23559900 14 18342452625767502704 25222932 49 18201153360369421428 3004659 81 18334014978072957758 33382 64 18341334478439900001 345986 75 17775569732037759385 439807 62 18260546714743009035 44062 13 18117274748769182373 463206 1 18196932386263925394 5104073 3 17989488493966834361 6433294 58 18411417332509392306 7970288 3 17979637828034596654 88748 71 18337110047381005578 960060 61 17895199917297453844 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 14.62 4.02 1.31 12.51 1.7 -0.12 13.18 -0.33 -2.39 0.19 -1.56 -0.29 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 33 87 15 31 92 81 79 43 96 52 77 28 26 9 100 40 76 36 67 83 13 32 86 6 56 18 73 11 65 62 95 17 74 59 22 49 14 84 68 50 21 75 89 58 69 7 42 29 66 60 1 99 71 80 34 55 46 64 98 19 91 16 41 10 25 94 88 39 23 48 4 8 82 57 54 30 44 61 51 2 35 93 85 5 104 24 37 20 27 90 53 72 70 97 38 78 12 45 103 47 101 63 102 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 10 0.37 11 0.08 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.18 22 -0.15 23 0.12 24 0.7 25 0.77 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 5 -0.84 6 -0.54 7 0.37 8 0.28 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 5 cation 1 6 donor 5 1 6 23 24 25 rings 6 11 14 15 16 17 18 rings 6 9 12 13 19 20 22 rings 25 0 0 0 1 0 1 0 1 2