71122 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 9 11 11 12 16 12 16 26 16 29 30 8 10 11 12 9 17 18 13 19 14 20 21 22 23 24 15 25 27 28 1 1 2 2 2 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 7 8 10 11 12 3 1 9 1 8 13 19 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 -2.7239 -1.6127 0.9681 3.6679 1.8455 3.9616 -0.5091 -0.933 -2.4446 -0.4461 -1.6382 0.8305 -3.0959 -0.1367 -0.9279 3.1945 -0.5554 -0.5782 -2.8627 -1.4073 0.2957 -4.1828 -2.8708 -2.7612 0.8056 1.6059 -0.6379 -1.8719 4.9626 3.5525 0.4955 -1.123 -0.0523 0.477 0.4175 0.8738 0.0244 1.384 1.3183 -1.0471 -0.2879 0.1153 2.6775 -2.3908 -3.4613 0.5792 2.1865 1.5935 0.8229 -1.0962 -0.8254 2.5696 3.3368 3.1595 -2.5194 0.5841 -4.4146 -3.4084 1.0196 0.9521 -0.5102 -1.6879 -1.7176 -1.0631 0.3964 1.1809 0.1593 0.6943 0.6294 1.2452 -0.7961 -0.509 0.4534 0.6628 0.7952 0.0671 0.0461 1.7092 1.5134 1.7751 2.0202 0.3723 1.2968 -0.4718 0.1366 1.3688 0.3669 1.3259 1.1048 2.1058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000115D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.6352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12532896 13 18340771455144597057 13024252 1 12829474978731717487 14713566 1 18043231629983712371 14817 1 15689765345146093647 15309172 13 17749393641493195840 15775835 57 18268995288965801257 15906896 17 18340494455714031183 16945 1 18337953505584630914 18186145 218 18337112241977405708 19765921 60 18271524174404914681 19873495 37 18342460305310764061 20524608 308 18338244854971067786 20645476 183 18188791495045265084 20653085 51 17917718989070550840 21339142 149 18270674384865281962 21524375 3 18127416652698151121 23402539 116 18341038731281252151 23419403 2 17269468034819558923 23559900 14 17203325573390251376 298252 57 17774720853405804509 305870 269 18191308178208139473 3071541 236 18334573594103898706 3250762 1 17111552945175754903 5706482 22 18334851706068189787 68419 9 17840832271507613703 6992083 37 17749387100569240636 7364860 26 17834116338373178979 74978 22 18261396706309400604 81228 2 18044946915388886386 81539 233 18117845395688957313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.83 4.98 2.8 1.33 4.3 2.6 0.38 -4.24 -0.31 -1.94 -1.08 0.16 0.2 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 609.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 86 29 81 60 75 61 42 83 22 40 77 20 28 64 18 57 8 53 37 73 48 88 78 84 45 89 6 79 54 66 52 15 85 3 80 43 56 10 82 68 76 65 67 27 47 32 70 26 59 49 69 4 12 58 46 19 31 25 14 17 71 30 87 62 51 74 13 2 44 16 72 41 24 55 11 35 5 21 36 23 38 63 34 9 7 33 50 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 0.14 11 0.66 12 0.57 14 -0.29 15 -0.3 16 0.69 2 -0.57 25 0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.37 4 -0.57 5 -0.49 6 -0.8 7 0.12 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 11 rings 16 2 0 2 0 0 0 0 1 5