5487538 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 8 8 8 7 7 7 7 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 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 18 18 19 19 21 21 22 22 23 25 25 25 20 24 17 24 25 8 9 13 12 17 7 20 39 24 10 26 27 11 28 29 12 30 31 12 14 15 32 33 16 34 18 19 17 20 21 35 22 36 23 37 23 38 40 41 42 43 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 16 14 17 20 1 6 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 -3.056 -3.3845 -4.6768 2.7422 -1.1108 -4.443 -5.2416 2.5393 1.6964 1.2612 0.3076 0.0542 4.0671 -0.7641 4.3763 -2.0794 -2.2651 4.98 4.0531 -3.1564 5.2664 4.3395 4.9461 -4.3873 -6.0645 2.4944 3.3746 1.7768 1.7979 1.0308 1.4062 4.8343 4.1989 -0.6469 5.2317 3.5914 5.7383 4.0925 -4.7561 5.1695 -6.6733 -6.3753 -6.2201 -1.4537 2.6756 -3.05 1.3811 2.929 0.2515 -0.8166 2.7961 0.5659 3.3115 1.0057 2.4148 0.936 0.2063 -0.4983 0.7116 2.1823 -0.802 -1.4981 -0.0853 -2.1312 -2.8273 -3.1438 -1.744 -3.3172 2.9419 3.4016 -0.474 0.5861 4.3107 3.4059 1.5652 1.0879 -0.8426 -0.0216 -1.2663 -2.3778 -3.6156 1.1889 -4.1786 -2.7867 -3.0699 -4.3903 -0.2059 0.3016 -0.1879 -0.0493 0.2992 0.3036 0.2671 -0.3826 -0.6859 0.2702 -0.3355 0.0591 -0.4828 -0.3265 -0.1472 -0.0225 0.1997 1.0654 -1.0545 0.0316 1.3766 -0.743 0.4725 -0.0268 0.0039 -1.4702 -0.0098 -0.3534 -1.7794 -0.1174 1.354 -0.0106 -1.5641 -0.5826 1.7781 -2.0101 2.3232 -1.4481 0.5112 0.7147 -0.7359 1.0246 -0.1424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053BBB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410857672316914005 11088757 655 18262783104794428418 11443803 9 16700326401628279721 117089 54 18339369565331121294 11796584 16 18263637360482486160 11963148 33 17906446989184222551 1200032 147 12391507642450078338 12107183 9 18270414819334744561 12403259 226 18409444795448139077 12422481 6 17987254252200708227 13533116 47 18336548334240970011 13911852 28 18411698824708176735 13955234 65 17981888854247740985 14251740 57 18273219686187021358 14251751 18 18413101749820969338 14347332 77 18408602574257547423 14848178 5 18335975394304524502 14866123 147 18340492145717848009 15003188 105 18186795886216347882 15042514 8 18267586810238833461 15250474 111 18334859360032616594 15320467 1 16969986454538606550 15352361 1 18410575059257324006 17492 89 18411702071634672894 17857418 61 18409729555989856814 1813 80 17605004607072960172 19141452 34 18194405485368624400 19319366 153 17834678579657653084 1979834 28 17560809822513913038 20028762 73 18342737446487242654 20567600 70 18408881875954737954 20843269 155 18408598137414458218 21478907 32 18411139164783924653 21585483 132 17483380204232765383 21703447 108 18268985552333119600 23559900 14 18411128143834851497 25222932 49 18270402818931959878 3004659 81 18187088334702189174 3421961 26 18340485668353348872 345986 75 17775015638523394729 44062 13 18189052001743937845 4461854 278 18059581351501105582 50009960 94 18116408492884795410 5104073 3 18273497870564701417 56633871 153 18196381311831248115 6823239 73 17916321441831826822 7970288 3 18409725162223106010 79837 15 17552929429356777616 88748 71 18335708229879171712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.96 13.83 4.62 0.87 4.67 0.39 0.07 16.32 1.69 0.99 0.24 -1.06 0.29 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 15 11 4 14 13 6 5 3 10 8 9 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.23 10 0.06 11 -0.12 12 0.37 13 0.41 14 -0.15 15 -0.14 16 0.01 17 0.77 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.75 25 0.28 3 -0.43 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.81 40 0.15 5 -0.66 6 -0.46 7 -0.49 8 0.27 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 cation 1 5 acceptor 1 5 donor 1 6 donor 5 1 6 7 20 24 rings 6 15 18 19 21 22 23 rings 6 4 8 9 10 11 12 rings 6 5 11 12 14 16 17 rings 25 0 0 0 1 1 0 0 1 3