57189960 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 17 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 11 13 14 14 14 12 10 27 10 5 6 10 15 9 16 17 7 8 12 18 13 19 20 21 22 12 13 14 23 24 25 26 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 4 5 6 10 15 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 2.6834 -3.7375 -1.7683 -1.745 -2.2977 -0.2261 0.4669 0.473 -1.8013 -2.3795 2.5584 1.8591 1.8652 4.0495 -2.0834 -2.0415 -3.3937 -0.075 -0.0524 -2.0373 -0.7206 -2.2849 2.3931 4.3925 4.5011 4.4298 -4.1414 1.313 0.9443 2.0648 -0.3735 -1.0685 -0.2914 0.3898 -0.8979 -2.5006 1.0064 -0.1418 0.4644 -0.823 -0.0859 -0.9374 -0.499 -1.0964 0.8635 -1.4327 -3.0959 -2.5386 -2.9728 -1.3018 0.9516 -0.5613 -0.6114 1.8341 1.9122 -0.426 -0.4601 -0.2563 1.0043 -0.3027 0.6978 -1.3464 1.16 -0.3899 -0.3885 0.6551 -1.3893 -0.4704 -1.137 1.9062 0.9662 1.5131 -2.1329 0.2722 1.3262 2.0214 -2.2098 -0.5407 0.4067 -1.3534 -0.5118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368A64800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.8969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18334857199526832471 124424 183 18271524204691146982 12500047 106 18260545610809819690 12716758 59 18262244321920185579 12932764 1 18202284740422483054 13294875 104 17401468365350996625 13538477 17 17531242872341847977 13764800 53 18261398840623193297 13898156 1 16950571012026422987 14289901 80 18041847345440194512 15219456 202 18130785702296178376 15279307 12 17313383404989418722 15653759 3 18410858788981121378 15775835 57 16732704934676880085 15852999 172 18336264540077138047 16945 1 18187357744456187177 17844478 74 18270974551544907026 18175812 5 18343301500167150124 18219364 16 17632296838841457354 18534176 82 18408892836336406127 19026448 5 17603591854800434334 19049666 15 18269565944011248338 200 152 16128649752257648775 20201158 50 17988363676196005726 20715346 28 18201154472443982832 21061003 4 17631476542995473994 21639500 275 16845279579696221008 21930827 45 18334298656146358259 22112679 90 16877937282527653606 23236772 104 16515695480112113441 23402539 116 18334851706521844655 23402655 69 17417242109909069157 23493267 7 18408889516585123312 23526113 38 18058174925150462294 23557571 272 18336840799833152309 23559900 14 18335703819807627758 23598294 1 17822590398455284211 25 1 17914056395658530837 25610 171 18335139825549386665 2748010 2 17345184713470687614 276578 36 17896324601928654593 305870 269 17680707017225754629 6049 1 18270969058498084936 63268167 104 16702014318334804034 77492 1 16587743161407765755 81228 2 18261683678860068139 88987 49 18113894991758903763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.24 5.6 1.79 1.48 1.17 0.03 -0.42 -0.88 -0.08 -0.91 -0.39 0.21 0.18 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 562.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 4 15 19 11 20 5 22 7 18 21 12 13 16 10 17 3 24 9 25 23 8 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 0.66 11 -0.14 12 0.18 13 -0.15 14 0.14 18 0.15 19 0.15 2 -0.65 23 0.15 27 0.5 3 -0.57 4 0.2 6 -0.14 7 -0.15 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 10 anion 6 6 7 8 11 12 13 rings 14 1 0 1 0 0 0 0 1 1