26915676 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 7 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 12 16 8 17 9 6 9 26 12 19 10 11 9 12 15 13 14 13 27 14 28 29 30 18 31 20 21 22 32 33 19 34 35 23 36 24 37 38 39 40 25 41 25 42 43 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 3.1776 -5.3101 0.9991 0.1915 4.8247 -1.1923 2.5771 -3.9598 1.1778 -1.7415 -2.0269 3.5486 -3.1252 -3.4106 2.9384 1.8903 -6.056 4.2417 5.1388 2.1511 0.624 -7.3017 1.1455 -0.3815 -0.1207 0.5132 -1.1636 -1.6122 -3.5487 -4.0252 2.2188 -5.4855 -6.3368 4.5462 6.1674 3.1318 0.4017 -7.9121 -7.0371 -7.9046 1.3486 -1.368 -0.904 1.1456 -0.8073 -1.1627 -1.0144 -0.2906 -0.9623 -1.1736 -0.8583 -1.1085 -1.0039 -0.8685 -0.241 -0.9521 -0.8166 -2.2248 1.9602 -0.0876 -2.3102 -1.3267 2.4295 2.128 0.4797 3.0667 2.765 3.2345 -0.9753 -1.0745 -0.8404 -0.9841 -0.7715 -2.9881 0.7555 -0.7691 -3.1214 -1.3477 2.3145 1.7705 -0.3216 1.1531 1.0306 3.4328 2.894 3.7296 1.5183 0.2964 1.833 -0.3704 0.006 -0.2031 0.1237 0.1325 0.6209 1.0784 -1.3169 0.4499 1.2463 -1.149 -0.7115 0.587 -0.684 -1.1884 -0.8037 -0.7005 1.1472 -0.0373 -1.4276 0.4201 -0.8673 -1.3354 1.9889 -2.3213 2.2467 -2.0431 -0.9956 -1.0935 -1.4946 -1.8397 -1.1482 -1.1555 2.1496 0.3922 0.7847 -0.7648 -2.4298 0.8557 -1.4336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019AB35C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17313097584038573731 104564 63 18339078186032381096 10688039 33 18261674779392347388 11421498 54 13623798411060343957 11578080 2 14708073123238221420 116883 192 18409446973138729424 12156800 1 17695947386273996108 12166972 35 17917709115620966273 12236239 1 17418091040270287967 12422481 6 18129118735880142913 12617007 42 18334861636433647476 12633257 1 17242426530045319241 14170010 4 18413387653219775913 146900 427 8358268063891321845 15081414 286 18338510953838667348 15210252 30 17749113296525726100 15238133 3 17603851274497698321 15420108 30 17625234783494879344 15849732 13 17989204846000090863 17357779 13 18340197514797243668 17492 54 17969806214328793884 17818456 19 17917717872927719313 1813 80 18411990135128106438 18335252 114 18200864107782099629 21285901 2 18270967830237905694 21304304 249 11671790355731658796 21503847 285 18335699468446386465 21641784 216 18189920655449588164 21703447 108 18193268595337135314 221357 26 18410008806521460029 22182313 1 18266155310587191260 22289505 5 18409444778241194470 23175994 123 18333739013280968023 23352939 185 18201445752883836394 23419403 2 17559086832522394496 23559900 14 18412823616745676227 238 59 17543333312786184934 249057 3 18341891909940737639 3052486 1 17896304836320905336 340366 18 18272932760601432695 4144715 1 18410866473521990203 4340502 62 8358253748491082307 46194498 28 18260545675271090541 508706 21 18041264484388252205 5104073 3 9511200559609967599 57724786 102 18114747152579816285 6443956 14 18341047509978510424 70251023 43 18196938764791877090 7237137 82 17982473520515627638 9971528 1 18343579667960910160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 11.79 3.32 1.43 18.37 3 -0.14 -5.1 1.67 -2.91 0.96 -0.37 0.14 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1056.634 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 79 106 66 28 64 78 99 9 34 50 74 46 59 90 102 60 10 56 26 22 8 87 88 57 43 105 69 84 48 65 80 58 30 68 81 7 35 83 52 72 12 71 85 40 32 97 70 61 101 95 75 107 39 24 55 19 49 100 2 86 15 91 62 5 14 63 31 25 41 54 33 104 4 53 23 45 47 16 94 51 29 98 73 13 38 11 96 18 89 42 103 37 20 93 17 76 77 44 21 67 27 92 3 82 6 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.2 10 -0.15 11 -0.15 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 0.28 18 -0.15 19 0.16 2 -0.36 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.12 7 0.09 8 0.08 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 16 20 21 23 24 25 rings 6 5 7 12 15 18 19 rings 6 6 8 10 11 13 14 rings 25 0 0 0 0 0 0 0 1 2