70014677 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 11 14 16 16 17 17 18 18 19 20 20 20 9 13 10 25 14 20 12 28 15 29 12 13 15 10 12 21 15 22 13 14 16 17 18 23 19 24 19 26 27 30 31 32 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 9 1 12 10 21 2 1 10 2 15 9 22 2 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 -0.2945 -3.413 1.4883 -3.5227 -1.8453 -1.7186 0.3667 -4.0213 -1.6377 -2.3495 1.9668 -2.269 0.6086 2.3506 -2.8412 2.8632 3.6308 4.1435 4.5274 1.967 -1.6556 -1.6771 2.5799 3.9997 -3.0208 4.8413 5.5245 -3.9207 -2.1879 1.1527 2.1985 2.8081 0.0595 1.8185 -1.6798 -1.07 -0.2059 -2.1875 1.9108 0.2978 0.2419 1.1431 0.6686 -1.1323 0.9685 -0.6413 0.3711 1.718 -0.9018 1.4576 0.1476 -2.9845 0.6783 1.9186 2.7452 -1.8916 2.4848 2.2747 -0.0539 -1.9607 -0.6861 -3.6858 -3.0798 -3.2747 -0.3402 -0.4103 -0.1816 -1.4345 2.1691 -0.6307 -1.5381 1.7741 -0.7714 0.2387 -0.2804 -0.9172 -0.7998 0.0066 1.4533 -0.0786 0.4952 0.4102 0.6971 0.1385 -1.7792 0.6258 -0.2932 0.7407 -1.0003 0.5683 1.0779 -1.5369 2.9528 -0.0723 1.2048 -0.5003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C56D500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.1734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410562994957920616 11471102 22 18259707804730012192 11640471 11 17846507997400157587 12251169 10 18413388713686567796 12382932 28 18342736299803710030 12553582 1 18260274053128730844 12596599 1 17988648458756840582 12633257 1 18131068182622199616 12714826 92 14779269708954807353 12788726 201 17345732197321340559 13032168 30 18055627562819908066 13296908 3 17313105258833823520 13764800 53 16200164196056980841 14178342 30 18337112362104672954 14787075 74 16908039909457387244 15309172 13 18335699477199831662 15375358 24 17895187775240083804 15422964 175 17749967556487626419 16945 1 18340206293652335492 18186145 218 18202005447610912004 19433438 48 18342167882415157474 200 152 18270948159287345703 20279233 1 16660635267549075916 20645477 70 18187911872858246550 23184049 59 18195817271278029589 23493267 7 16487263174659405838 23557571 272 15913057576649960685 23559900 14 17274548616068601286 2748010 2 17760073030983960926 458136 41 18409740560455607502 5104073 3 18272080626494745682 81228 2 17532647919485587452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.64 7.82 2.31 1.4 1.39 1.25 -0.49 -1.22 -2.13 0.85 0.45 -1.56 -0.13 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 763.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 39 36 7 63 48 58 14 33 37 52 46 67 59 44 65 53 61 55 68 69 29 62 38 16 50 51 20 6 41 34 57 21 66 30 56 12 54 28 24 49 64 18 43 35 40 10 60 4 42 17 31 11 23 22 26 32 8 47 45 13 5 27 25 9 1 15 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.43 10 0.34 11 0.09 12 0.66 13 0.63 14 0.08 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.5 29 0.5 3 -0.36 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.57 9 0.34 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 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 6 12 anion 3 5 8 15 anion 6 11 14 16 17 18 19 rings 20 2 2 0 0 0 0 0 1 1