9547700 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 6 6 6 6 6 6 6 6 6 6 6 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 27 78 3 4 7 10 5 8 31 6 9 32 6 33 34 35 36 11 37 38 13 14 39 12 16 40 41 42 12 43 44 45 46 15 47 48 49 50 51 17 52 53 18 54 19 20 55 21 56 22 23 57 24 58 59 25 26 60 61 62 63 64 65 66 67 68 27 69 70 28 30 29 71 29 72 73 74 75 76 77 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 3 7 4 10 2 1 3 2 8 5 31 2 1 4 2 6 9 32 1 1 8 3 13 14 39 1 1 17 15 19 20 55 1 1 27 1 29 25 71 2 1 9 4 12 16 54 18 2 1 18 16 56 21 25 26 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -7.6891 0.7178 1.8729 -0.4907 1.425 -0.1047 0.6509 3.2679 -1.8015 0.7956 -0.7751 -1.8795 4.2847 3.6125 5.7591 -2.8424 6.1381 -4.0914 5.6176 7.6594 -5.1338 5.9307 6.118 8.1808 -6.4448 -5.1029 -7.6555 -6.289 -7.6163 -4.1144 1.8865 -0.5165 1.869 1.7131 -0.3848 -0.5895 1.0346 1.2617 3.3001 0.8843 -0.0904 1.6532 -0.9604 -0.837 -1.8076 -2.8307 4.2098 4.0214 3.0214 3.5182 4.6427 6.3657 6.0499 -2.7314 5.6323 -4.2064 4.5229 8.222 7.898 5.622 6.9966 5.3888 5.6961 7.2078 5.8249 7.5883 9.2184 8.1699 -6.5402 -6.4476 -8.5746 -6.2184 -6.2817 -8.4341 -7.7622 -4.1324 -3.2882 -8.4803 -0.6375 -1.2521 -0.7184 -0.7144 0.7075 0.7353 -2.7957 -0.7579 -1.0405 -0.673 -3.3602 -2.433 -0.1725 -2.1903 -0.2278 -0.1984 0.5985 -0.5391 2.0685 0.5034 0.3036 2.8751 2.8302 -0.9164 -0.1033 1.6524 0.2314 2.0171 1.6823 2.5249 -1.3077 -1.2337 1.4711 0.9418 1.4165 1.0966 -3.1522 -3.2661 -0.1338 0.418 -0.9224 -1.0661 -3.5584 -4.3332 -2.3755 -2.9164 -0.7384 0.8553 -2.5423 -2.8884 -2.261 0.1213 -1.274 0.7453 0.1356 -1.5187 2.034 0.9816 1.051 2.3292 3.1087 3.8274 3.8415 2.9303 2.3457 -1.4645 -0.8919 -1.4724 0.4212 -1.1788 0.055 1.4727 3.0845 1.8679 2.3543 3.5224 2.3039 -0.4138 0.7326 0.0015 0.8871 0.8074 1.2709 1.1173 -0.0786 0.2802 0.1407 -1.4351 0.0722 -0.4524 1.2779 -0.1298 0.8454 0.0668 -0.4111 -0.5676 -0.3194 -0.6862 -0.642 -1.5862 0.9108 -0.864 -1.2772 -0.0851 -0.3979 0.7732 0.0861 -0.3376 1.8175 1.7799 0.6217 2.3018 0.3054 2.0306 -1.0414 0.6998 -0.6205 -1.4403 -2.0263 -1.9896 1.1367 -0.4298 -1.5448 -0.2019 2.2173 1.5426 -0.9735 0.7078 -0.4914 1.6916 0.7136 0.5826 -1.2698 -1.0196 -0.2591 0.1235 -1.6043 -2.4837 -1.6703 -1.575 0.9298 0.9064 1.8457 -1.603 -1.2131 0.0779 -2.2367 -1.494 -0.968 1.7239 1.0261 0.7923 -0.7691 0.0908 -1.0055 1.2518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091AFB400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967816037820381699 10369192 42 18413103949250056319 10906281 52 18130518469663201427 11007060 377 18339924926066112635 11991303 11 17346029082139419750 12539765 74 18202289086813563591 14117953 113 18411987945306553244 14251764 18 18259981570108577187 14257110 125 18409166606305317991 14394314 77 18338803317264829313 1454969 45 18408036308732090925 14790565 3 18411134701859327616 14849402 71 18336828684300960461 15064981 194 18117014362719834662 15183329 4 18411980260750613400 15276724 80 18187358788276120228 15301273 46 13334732406166396138 15352257 5 9655575214363937516 15392192 104 14345802643009242944 15840311 113 18040436607412879420 15849732 13 17967814954971820887 16126227 98 18411418453606314611 16728300 4 9942990809961724592 17686467 74 17748826346235780877 18335252 114 18410571787004136044 18393751 57 18113617868322964595 18603816 31 12035739751682521497 18608769 82 18340206397249041371 19611394 137 17896613954350108033 19841028 212 12031523055754739116 20715895 44 18410576215120510908 21298829 104 18261956375203856804 21521721 280 18411419505720503475 21792961 116 18202289078302769298 22224240 67 14562530678104487875 23559900 14 17845083146922450744 23576562 1 18268705202843159861 249057 3 18410012144301899102 255183 313 14201393927914343216 2838139 119 18334853913919146556 335352 9 18413389831137629046 3633792 109 18271250426411966158 397830 11 16661221350312736401 4058900 60 18335988592876604250 4073 2 18335141956671337003 4112364 45 17386016112364768588 4258327 124 18261402199087171645 474113 269 9367078722392019729 5265222 85 18200591539549598527 5758199 1 18411698764768324347 59682541 35 12973609945432593652 59682541 52 16845579695358458750 6328613 192 18409728495096102384 6898599 12 18195529427102371582 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.52 23.88 3.12 1.2 4.17 0.05 -0.06 -14.68 -4.32 -1.48 -0.28 -0.84 -0.31 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1246.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 4 10 9 5 7 2 6 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 12 0.14 16 -0.15 18 -0.15 21 -0.14 25 0.14 26 -0.14 27 0.28 28 0.14 30 -0.3 4 0.14 54 0.15 56 0.15 76 0.15 77 0.15 78 0.4 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 24 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 6 2 4 7 9 11 12 rings 6 21 25 26 27 28 29 rings 6 8 13 15 17 19 20 hydrophobe 30 6 6 0 2 2 0 0 1 1