49792481 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 44 45 46 47 48 49 16 8 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 24 24 25 26 26 27 19 23 17 18 14 43 15 44 16 45 20 47 21 13 21 42 19 22 11 12 13 28 12 29 30 31 32 33 34 15 16 35 17 36 18 37 19 38 20 39 40 41 24 23 25 26 25 27 46 27 48 49 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 1 2 1 1 2 1 1 2 1 1 14 3 16 15 35 2 1 15 4 17 14 36 2 1 16 5 18 14 37 2 1 17 2 19 15 38 2 1 18 2 16 20 39 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 44 45 46 47 48 49 -1.238 -3.2637 -4.7695 -3.1721 -3.9888 -4.9381 5.3231 4.484 -0.5769 6.0838 6.9175 5.4566 5.7535 -4.6422 -3.2529 -4.8728 -3.0146 -4.6021 -1.5994 -4.7553 4.3493 0.6014 0.4424 3.005 1.907 1.5407 2.822 6.241 7.627 7.2381 4.7966 5.1845 6.5381 5.6793 -5.4091 -2.4884 -5.8927 -3.6835 -5.2888 -5.6382 -3.8681 3.6728 -5.654 -3.8498 -3.0885 2.0141 -5.0376 1.4051 3.6721 -2.779 0.013 1.8494 -0.5467 2.6433 0.043 -1.4475 0.4582 -0.2872 1.9777 3.2098 3.3354 1.1254 0.8786 0.2383 1.528 -0.6758 0.5107 -1.1072 1.1022 -0.8011 -1.0173 -2.4061 -1.3504 -0.4867 -3.2796 -2.7285 1.4059 3.4681 3.4678 3.6777 3.6771 0.3748 1.7129 0.1158 1.0203 1.9221 -1.5456 -0.3404 1.7464 1.67 0.9327 2.2459 -1.2423 2.3041 0.5932 0.4432 -4.3565 -3.4058 0.1989 -0.9679 2.4345 2.6676 -0.0946 -3.3967 0.274 -0.7467 0.1191 0.2523 0.0545 0.3741 -0.9255 1.3987 1.4781 0.0342 0.2629 -1.0781 0.1907 -2.4742 -0.1509 0.0647 0.0973 -0.066 -0.0184 0.0498 -0.0322 1.1588 0.8311 -0.9473 -0.4136 1.3652 -1.0686 -1.8473 1.5828 1.5583 -0.0285 0.3127 -0.9754 -2.5316 -2.7727 -1.1277 2.3562 2.6169 -0.2331 -0.0099 -4.2773 0.0747 -0.0737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C5E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.218 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16008747979173530626 10883706 89 17604407641310714816 11796584 16 13038904387371150366 12236239 1 17701814394027434795 12390115 104 18268445692619480698 12403259 118 17168146796963441558 12422481 6 17240759618946380404 13583140 156 17022906709877109771 13878862 14 18261936493783490710 14251764 75 18339934813333937784 14790565 3 18341339894356529112 14848178 96 18341610438910275920 14950920 106 14490475343483257564 1768 210 18270673281080065308 17870717 6 13973966485118450097 193927 3 10735884971626085678 20691028 202 18341903969354557569 21033648 144 18408038537181599902 21033648 29 17458340819256695117 21033650 10 14835862659126741026 21401589 2 18187370968813693850 21599406 157 14405197196190811536 21859007 373 17604973855191166294 22122407 14 18196948685928590985 23559900 14 16083630094077474355 25122255 55 12463564088839909197 25269216 80 16558749078928700917 2748736 6 18341325682732110000 2838139 119 18411698747287586414 3459 39 18339911732332442784 350125 39 18268436896326239051 3610482 184 17203337688907587097 376196 1 18340208587693074130 437795 96 18113610231317770588 50009960 94 11022728765406671740 5104073 3 18187648046408876146 513202 73 9655306950980728031 543368 44 18272371988185536009 57724786 102 18198354956762565979 6034566 193 18201726145608253751 633830 44 18056490460731661799 636775 72 17910675694732491720 6697151 62 17682380469718985874 7918774 8 9871475339606803068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.32 16.55 3.75 1.85 14.81 0.02 -0.59 17.4 -1.92 4.95 0.44 -4.96 0.84 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 19 61 26 49 25 21 27 52 41 14 8 55 12 36 3 15 59 35 16 28 38 23 13 7 5 11 22 62 54 42 48 9 31 37 47 46 2 17 58 6 20 57 10 40 50 24 4 30 56 51 44 45 32 43 34 18 60 33 53 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 -0.19 11 -0.2 12 -0.2 13 0.4 14 0.28 15 0.28 16 0.28 17 0.46 18 0.28 19 0.2 2 -0.56 20 0.28 21 0.54 22 0.23 23 0.04 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.68 30 0.1 31 0.1 32 0.1 4 -0.68 42 0.37 43 0.4 44 0.4 45 0.4 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.73 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 9 19 22 23 rings 6 2 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings 27 5 5 0 0 0 0 0 1 2