636718 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 17 17 16 16 8 8 8 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 25 25 26 26 27 29 29 29 30 30 30 31 31 31 32 32 32 34 35 36 36 36 37 37 39 40 41 42 42 42 27 27 28 39 33 40 16 34 20 23 24 38 21 71 26 41 23 34 38 41 28 37 33 35 17 18 43 23 25 44 19 45 46 22 47 48 21 28 49 29 30 27 50 51 26 31 32 52 53 54 33 55 36 56 57 58 59 60 61 62 63 64 65 66 67 35 40 68 69 70 38 39 72 73 42 74 75 76 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 16 5 18 17 43 2 1 17 16 23 25 44 1 1 20 6 21 28 49 1 1 26 9 24 33 55 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 -6.0107 -7.0094 2.1375 0.3699 -2.1175 0.0446 3.5846 2.3528 2.6955 -1.1377 -0.7567 3.9313 0.9076 2.4259 0.8052 -2.8887 -2.3072 -4.3295 -4.8562 1.2718 2.1412 -6.3187 -1.0858 3.8566 -3.2825 2.6919 -6.9529 1.9398 3.5102 1.4545 3.9527 5.2238 1.3347 -1.0907 -0.3898 -8.3824 2.9875 3.5616 2.912 -0.788 1.744 1.8669 -2.838 -1.9894 -4.3884 -4.9829 -4.7743 -4.2355 1.0457 -6.9227 -6.3787 -2.7719 -4.0924 -3.7223 2.8372 4.1006 4.108 3.423 2.0763 1.2591 0.5057 3.0584 4.7902 4.0984 5.5118 6.0008 5.2286 -8.4026 -9.0075 -8.8578 1.4825 3.264 -1.6765 2.8494 1.7158 1.1 -3.0075 -1.7597 2.6268 -2.8208 0.4322 3.1456 -0.8234 3.0673 -3.6529 3.5485 0.1936 -1.4853 -5.0096 1.4477 -1.638 1.5021 2.8479 1.2588 -0.0697 3.652 4.1478 -0.2836 3.216 -2.0941 4.0231 -3.1081 -1.6233 2.5335 4.5913 5.2879 -1.7181 -2.6561 -2.4829 -0.1228 -1.1396 -1.7264 0.6191 -0.6642 1.1007 -1.6807 -4.5981 -5.0771 1.431 2.7542 1.2493 2.0583 -0.0753 -0.8889 4.4949 0.543 -0.1996 4.9702 3.924 4.1025 -3.9436 3.7574 5.0055 5.3612 5.6295 6.1429 4.9657 -1.1848 -1.031 -2.6 -3.5044 -1.8868 -3.0066 -1.6707 -0.9098 -2.6704 2.7656 0.6433 -1.4712 -5.5301 -4.2413 -5.8321 0.5041 -1.929 -2.6434 2.3858 0.5721 0.3789 0.3802 1.865 -0.4825 -1.5617 -1.2661 -1.7993 0.0648 -0.3736 0.1452 -0.0336 0.4487 0.4076 -0.1327 -0.1952 0.9549 0.286 -0.3839 1.047 0.3578 0.8344 -0.1406 -0.9367 0.4423 1.7065 2.5392 0.6272 1.0043 -0.1313 0.6301 0.3933 -1.3351 -0.9713 -2.6276 1.8383 -0.7277 -2.1425 -1.1278 1.4957 1.5032 0.0425 -1.2253 0.2436 -0.8622 -0.1125 1.38 0.5672 1.0873 -0.6425 1.5332 0.0479 1.2634 -0.3314 2.5422 1.0511 2.1498 2.8789 2.7108 3.1715 1.2574 0.7003 -0.4087 1.4878 0.0132 0.1014 2.1773 -3.5418 2.4173 -2.2963 -2.8303 -2.3377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009B72E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18120657096198569717 11093857 51 17897463888963930940 11513181 2 18050865320156582094 12522641 24 18342182202432299697 12788726 201 18050867532924484468 131258 38 18189331281918097694 1361 2 18339928215947601319 14068700 675 18192155902369454628 14840074 17 15809499674920338884 15200665 1 17619069877295222417 15927050 60 17907857658233182550 17909252 39 18410858763596316251 19315092 285 18273497892451176265 20764821 26 17759243286025433288 20775438 99 18196080277975093103 21703447 108 18341889727633478121 3504750 166 17033296888322355203 354706 35 18117863189427157564 463206 1 18047195150490875369 469060 322 16234238907927216748 6004065 56 18411135840474001922 6669772 16 18195521730378753257 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 812.99 13.11 8.2 2.16 35.1 1.47 0.51 -8.19 1.11 -7.52 -0.7 -2.08 -0.41 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1655.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 476.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 49 18 60 16 58 56 45 57 17 32 42 15 61 51 34 54 19 21 25 43 55 35 44 63 62 50 13 11 24 48 29 36 20 46 26 12 37 23 47 38 5 31 27 8 30 41 33 40 22 7 14 53 28 39 6 2 52 9 4 3 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.29 10 -0.57 11 -0.57 12 -0.57 13 -0.57 14 -0.57 15 -0.57 16 0.28 17 0.06 2 -0.29 20 0.46 21 0.28 23 0.66 24 0.28 26 0.46 27 0.58 28 0.2 3 -0.08 33 0.2 34 0.81 35 0.14 37 0.14 38 0.81 39 -0.11 4 -0.08 40 -0.11 41 0.66 42 0.06 5 -0.43 6 -0.43 7 -0.43 71 0.4 72 0.15 73 0.15 8 -0.68 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 8 acceptor 1 8 donor 3 21 29 30 hydrophobe 3 24 31 32 hydrophobe 5 3 14 28 37 39 rings 5 4 15 33 35 40 rings 42 4 4 0 0 0 0 0 1 1