68888 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 7 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 2 2 3 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 13 30 13 6 10 25 6 7 8 9 14 15 16 17 18 19 20 21 22 11 23 24 12 26 27 13 28 29 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.7275 4.0632 4.0354 -0.6902 -2.6835 -1.6652 -1.9614 -3.6972 -3.4453 0.3494 1.5986 2.2828 3.5408 -1.2914 -1.3525 -2.6767 -3.1975 -4.4368 -4.2403 -2.7853 -4.2351 -3.9124 0.5978 -0.0429 -0.6888 1.3377 2.3121 2.5552 1.5956 4.8735 -1.4202 1.616 -0.234 -0.5807 0.5739 -0.5794 1.9269 0.4812 0.4689 -1.5817 -1.1873 0.0837 0.4328 2.0932 1.9862 2.7569 0.55 1.288 -0.4708 0.6111 1.2258 -0.5168 -1.7265 -2.5296 0.1405 -1.0535 -2.0199 -0.0432 0.9327 1.8538 -1.0714 0.2483 -1.0668 0.8127 -0.0548 -0.1739 -0.1453 -1.2097 1.2751 0.8728 0.086 0.5958 -0.1688 0.7051 -1.0548 -0.1631 -2.183 -1.1568 -1.1863 2.1376 1.3398 1.3826 1.9296 0.4885 1.5265 -0.9716 0.125 1.6495 0.5082 -0.2509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010D1800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.1895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18040157309878825916 10366900 7 12396593952599801694 10498660 4 18336537283126788613 10751810 167 15267345102277945265 11127187 94 14620794903335925413 11137873 295 11743835863615044729 11543360 7 16917061209174033540 11715629 250 18410851049534495372 12251169 10 7997965791086111130 12932764 1 18272925003510310906 13214271 11 17603585227359876399 13296908 3 13254501059714696939 13618510 140 18261108526313688964 13764800 53 17894923939651788794 14123260 362 18113626698342779868 14251710 61 11383826108163534381 14252887 29 9727632808992183094 15775835 57 18412545392373022889 17834072 14 10303809835244641778 18186145 218 18341898489344792498 19107657 9 17968108490475109508 20281407 28 11024114243839255538 20281475 54 10087637126361345896 20361792 2 12823292411969281610 20653085 51 18343026609581155994 20671657 1 18262792948405939130 20671657 53 14620794899167838474 20828058 19 9151166541523723987 20828058 34 18335419071316562850 20871999 31 17274817008321921895 21501925 9 9151167636946164626 21524375 3 18187359900788655114 22485316 2 12031784743283664690 22926399 37 18334283254757781333 4028521 119 18408878529674002597 9882013 296 15285650909965575138 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 7.78 1.64 1.13 4.91 0.19 -0.05 3.29 -1.06 0.18 0.08 -0.65 -0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 464.304 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 50 26 22 41 4 21 42 13 48 11 51 39 36 28 45 16 55 40 54 46 31 7 8 23 29 17 49 14 6 25 52 10 3 27 44 18 33 34 12 37 9 32 43 53 19 35 5 24 47 20 2 15 38 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 10 0.3 12 0.06 13 0.66 2 -0.65 25 0.37 3 -0.57 30 0.5 4 -0.73 5 0.06 6 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 13 anion 4 5 7 8 9 hydrophobe 13 0 0 0 0 0 0 0 1 2