52892809 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 16 8 8 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 2 2 3 3 4 5 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 22 23 25 25 26 26 27 28 29 29 29 8 9 11 24 20 22 24 28 8 10 8 11 12 10 13 14 15 16 30 18 31 19 32 17 33 17 34 35 19 36 37 23 25 23 26 28 24 38 39 40 27 41 27 42 43 29 44 45 46 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.5515 1.7638 -1.7272 0.6852 -7.1483 2.6595 3.5699 2.9491 1.9284 2.0734 2.9612 4.7953 1.3528 1.6256 3.5777 5.412 4.8033 0.9179 1.0516 -2.8959 -4.9828 -0.6132 -3.7963 0.6462 -3.182 -5.2689 -4.3684 -5.9216 -5.4197 5.2972 1.2452 1.7249 3.1102 6.3675 5.2838 0.4694 0.7075 -0.6054 -0.5989 -3.5587 -2.5191 -6.187 -4.5937 -6.1021 -4.431 -5.3865 -1.3828 1.7243 2.0049 2.161 -0.0914 -1.2254 0.7134 -0.5884 -2.7124 -2.4455 1.827 0.8486 -3.9058 -3.4087 3.0761 2.0977 3.2114 -4.8421 -4.5988 1.3599 0.3443 1.7823 0.9986 1.9186 1.0668 0.051 0.4123 -0.0321 -0.365 -0.0054 -4.1024 -3.2287 3.9483 2.2027 4.1837 -5.7723 -5.3388 0.7654 2.5356 1.2479 1.3538 -0.4607 0.1882 -1.085 -0.8301 0.5457 1.6103 -1.0073 -0.1521 1.0219 1.0207 -0.9619 0.2157 0.1487 0.7064 -0.6583 -0.3626 0.8682 1.1715 -1.5884 -0.2886 0.9422 0.3638 0.2303 -1.1323 -0.4779 0.1931 -0.9935 0.5242 -0.1769 -1.8112 -1.1404 -2.1425 1.2379 2.6389 1.3171 2.2338 -2.6551 -0.7376 1.4478 0.4207 0.5692 -1.8497 -1.405 -1.7878 1.5552 -2.6221 -1.4173 -3.1811 3.1006 2.5969 3.2416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327148900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18340476833605822492 10169797 241 18262812765195424802 10928967 22 17982734074269283167 11070050 100 17987499529345925856 11227688 84 17691427221464594998 11421498 54 17917431990966618176 114674 6 18262524680247844234 11991303 11 18043539519895426276 12047536 79 18056501469502787057 12107183 9 17623860015787272689 12156800 1 17757014537396152846 12596602 18 17561089133216976601 13402501 40 18113624512352080643 13617811 41 15357701890887977839 14068700 686 18333726905605507733 14659021 117 16678651538865708066 14863182 85 18408329878173125076 15419008 42 17823959162110634189 16067690 210 15913326871468991083 161222 619 18262253221366807923 17138139 8 17483360356354193375 19301679 30 18334864884036013609 19319366 153 18271799146584588262 1979834 28 18334869328525019141 20028762 73 18272075068970854374 20587220 17 17913805789170810793 20775530 9 17908420251699355607 21133410 38 18272658991360877815 21133410 62 17901632138141812463 21197605 99 18263369264118211707 21315759 227 17970066652139002295 21344244 181 18200330857427206502 21623969 137 18334016120524014521 21781051 124 18114188540943718480 22440779 20 16959900166668180617 22956985 138 17826504471610578050 23516275 137 16915411924563317454 23572383 38 17749664113364983509 25222932 49 17458621272031274099 3044373 233 17898588488007769083 3178227 256 18409165494436289720 3737641 26 18198910210202936917 394071 54 18340496582165590715 4093350 32 18411142412085110881 4340502 62 18339642338650745068 563151 248 17559932417357635134 613672 6 17545017330661073847 86090 222 18188790395544472987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 572.2 13.44 5.53 1.81 20.48 7.67 0.22 -7.9 4.77 -7.96 -0.75 2.34 0.57 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1247.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.5 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 11 73 49 99 13 16 61 112 82 79 87 40 110 7 30 42 19 108 22 58 43 75 102 92 35 76 29 17 6 74 103 57 25 72 33 27 106 34 105 84 55 78 47 65 24 26 67 39 36 3 66 69 14 9 52 109 4 64 37 98 38 32 80 44 104 93 70 50 83 60 100 12 5 41 48 85 81 20 111 86 96 53 23 63 107 97 46 8 62 28 54 15 31 56 18 68 1 88 59 51 71 21 94 95 90 91 101 10 77 45 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.23 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 0.08 21 0.09 22 0.34 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 0.42 29 0.06 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 0.05 8 0.33 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 8 9 10 rings 6 20 21 23 25 26 27 rings 6 7 11 12 15 16 17 rings 6 9 10 13 14 18 19 rings 29 0 0 0 0 0 0 0 1 2