72177 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 52 20 6 11 16 5 6 8 12 7 10 14 9 27 11 28 29 15 30 31 13 32 33 13 17 34 35 36 37 38 18 39 40 41 20 42 43 44 45 46 19 47 21 48 21 22 49 23 50 51 24 53 54 25 55 56 26 57 58 59 60 61 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 8 12 1 1 5 4 10 7 14 2 1 6 3 9 4 27 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 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 -4.6961 2.7764 -2.0049 -0.7546 -2.1316 -0.9947 -3.2305 0.3969 -1.3154 -2.5916 -3.3178 -0.2549 -2.2198 -2.0311 1.7178 -2.1146 -3.4406 -2.6642 -3.8797 2.896 -3.4889 4.2391 5.3673 6.7091 7.8438 9.1848 -0.0768 -3.0592 -4.2159 0.5138 0.1929 -1.7429 -0.3712 -3.8329 -3.9547 0.191 -1.0582 0.4828 -3.0169 -1.6004 -1.422 1.6777 2.0153 -2.7146 -1.1307 -2.5835 -3.7812 -2.3658 -3.8249 4.1411 4.462 -4.8671 5.141 5.4329 6.9232 6.6519 7.8941 7.6478 9.1793 9.4257 9.9815 3.6235 1.4033 -2.7043 -1.1536 -0.5584 -1.6218 -1.6578 -0.1138 -0.4158 0.6027 -2.3127 -2.3671 0.629 -0.1179 -0.715 -3.3792 1.6227 1.6724 2.65 0.2458 2.6773 -0.3332 0.6938 0.0715 1.091 0.4673 -2.0808 -2.4376 -1.2371 0.2393 0.7882 -0.7498 0.0801 -1.6445 -3.2015 -2.0537 -3.065 -2.9701 0.0966 -0.902 0.7846 -1.0513 -1.555 -4.2907 -3.6967 -2.7567 1.6227 1.7017 3.4736 -0.7125 -1.1751 3.4505 1.5347 1.1052 -0.7783 -0.3201 1.4971 1.9316 0.0775 -0.3557 1.214 0.4176 0.8148 -0.7887 0.7039 1.2111 -0.7673 1.1099 0.7782 -1.6767 0.2958 -0.276 1.541 -1.0674 2.6919 0.3423 -2.0777 0.767 -1.899 -0.0715 0.417 -1.4035 -0.0002 0.0646 -0.3231 -0.2258 -0.5782 -1.1524 1.8617 1.3537 1.8106 0.193 -2.6285 -1.9393 -0.9768 -0.1828 2.4917 1.791 0.9998 3.1201 3.3221 2.8102 -0.6973 0.9757 -1.9761 -2.4398 -2.8463 1.7985 -2.9444 -2.0615 -1.0233 0.6648 1.3592 -0.6028 1.0796 0.3366 -1.346 0.7912 -0.9017 -1.601 0.1022 -0.5034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000119F100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.8519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18339637958237602207 10165383 225 18130512959752742009 10369192 42 18271814458781957913 105312 117 18272091561022376276 10577160 183 18335967689882476802 10948715 1 18194397793640788443 11101153 10 17971760127737196628 11135926 11 16732974311965075410 11273773 118 16371000785896410110 11315181 36 17240765138084810958 11578080 2 18268722618640353695 12091667 2 18186523237644700450 12390115 104 18260833670097709880 12788726 201 18265313149621964355 12895837 130 18335708256203233964 12954195 1 18343010117017463895 14142880 1 18259700091126965173 14713325 29 18410291419680730963 14856354 85 16950861266401564114 15163728 17 18055921987587135889 16945 1 17986119719789603571 17093844 174 18341890810444524752 17492 54 18044063845234380509 17844677 252 18188778361684373772 17980427 26 17099162132051826811 20771845 165 18198071270273304524 21709351 56 18340205293515864076 21756936 100 17821729425184985368 21927370 108 16950856906804121483 23081809 10 17894904153982186888 23419403 2 13321573537453456659 23559900 14 17561079229370298656 283562 15 18188202208590346539 4015057 19 15123215685545553266 4169191 19 17024315339735425428 484985 159 15123222290772322447 497634 4 17630616827971050130 531348 171 18412542107472582486 57527573 199 14582187369129016907 58260988 587 17840032841229926385 6327066 14 18262232197417900637 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 518.35 15.26 3.34 1.81 56.62 0.29 0.06 8.96 -2.51 -6.71 -1.07 -2.15 -0.58 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1078.129 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 293.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 15 30 31 24 10 25 19 14 5 23 11 2 26 9 22 27 8 17 13 20 7 21 32 28 16 3 18 4 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 -0.14 11 0.27 13 -0.14 15 0.06 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.45 21 -0.15 22 0.06 3 -0.81 47 0.15 48 0.15 49 0.15 5 0.14 52 0.45 6 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 cation 4 22 23 24 25 hydrophobe 6 10 13 17 18 19 21 rings 6 3 4 5 6 7 11 rings 6 4 5 6 9 10 13 rings 26 3 3 0 0 0 0 0 1 9