11191155 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 9 9 8 8 8 7 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 18 19 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 34 35 36 33 34 11 45 13 47 20 9 12 14 14 19 17 20 25 10 13 37 11 38 39 12 40 41 42 43 44 15 16 46 17 21 19 20 22 23 24 48 26 27 28 29 49 50 51 52 53 54 55 56 57 30 31 32 58 34 59 33 60 35 61 62 63 64 35 65 36 36 66 67 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 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 9 6 10 13 37 3 1 11 3 10 12 40 3 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 -7.1962 -3.9434 7.565 5.158 -1.2689 4.2403 2.006 -1.1351 4.8558 6.3471 6.3393 5.1998 4.6726 2.892 2.534 1.1796 0.2942 -3.3708 0.6987 -1.8346 0.7799 -4.1638 -3.8809 -3.6063 -1.7728 0.6232 0.5516 -3.6725 -5.332 0.2375 0.8589 0.166 -6.0534 -4.3938 0.009 -5.5842 4.4585 6.9137 6.8393 6.1299 5.5444 4.7933 5.2337 3.6214 8.2647 3.2691 4.6402 0.0063 -3.3838 -4.9606 -3.6917 -4.5917 -2.861 -3.5468 -1.8358 -2.7602 -1.1548 0.6703 -2.7615 -5.7303 0.1128 0.2742 1.9183 0.5773 -0.0122 -0.291 -6.1456 -1.0401 -4.1112 -0.2663 -1.7828 0.3398 -1.0173 -1.7482 0.1328 -2.3281 -2.0872 -0.9697 -0.0759 -2.7928 -0.7285 0.6039 0.9098 -0.122 0.6286 -1.4124 0.3556 2.2974 -0.5274 0.7382 2.0244 0.1443 2.8836 3.0463 -1.8036 -0.237 4.2204 2.1113 4.383 -1.2878 -2.8545 4.97 -2.5967 -3.0711 -1.7751 -2.9888 -1.361 0.641 0.4836 -3.7131 -2.9789 -0.904 1.4009 -0.9767 -2.2454 1.5564 0.9277 -0.1827 2.4298 2.7442 2.0119 1.1784 -0.296 -0.4223 2.6065 -2.0358 0.7661 4.6924 2.527 2.1665 1.0598 4.9667 6.0108 -3.4147 -1.4198 0.1345 1.2816 -2.3525 2.2306 0.212 0.1968 -0.0751 -0.0453 0.2392 1.2687 0.7888 -1.4861 0.1405 0.0136 -0.0601 -0.0029 1.0861 0.1221 1.1281 -0.193 0.4622 2.5517 0.4605 -1.3984 -1.4485 0.961 0.5927 -0.1999 -1.5502 -2.707 0.8591 -0.7668 0.026 -0.3962 -0.6537 0.6566 -0.6465 0.6199 2.2712 0.0336 1.6398 -1.6758 -1.7258 1.5035 -0.0478 -2.1869 0.1687 3.0871 2.5913 3.1175 0.7196 0.8192 -0.6309 -1.745 -1.427 -2.103 1.9484 1.1335 -0.2953 -2.5212 -3.5356 -2.9794 -2.635 1.7575 -0.4752 -1.095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AAC37300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 11240000087387486659 10930396 42 18044066121683365208 11497681 19 18202569445837190198 11621639 179 17388794433285036933 12047536 79 8573057738410033583 12120059 20 18192731122976245474 12166972 35 18340767139293269393 12342043 65 17702672030414438094 12516196 113 18410570682506496250 12788726 201 17970344806689002552 131258 43 17986137247429521164 13782708 43 17702675333033363686 13911987 19 17895495664698604022 14068700 675 18272081730190317105 14117953 113 18340206298564364717 14295345 954 18343581875832920555 14674994 50 18191024496025265357 14955137 171 18340483464855453212 17492 89 18120374513241375667 17980427 23 17988933262438655201 1813 80 18410020909823839428 18222031 100 18335424560459061302 18365409 1 17900254200642462909 18608769 82 18340487765014450362 18681886 176 18340194297740658451 19303781 99 18195794374903405295 19319366 153 17118037864613921015 23559900 14 18267013033368645851 24771293 8 18412548734675542760 249057 3 18408882920153750949 283562 15 18188768319633649904 3380486 145 18264500485832275977 3504750 166 18118956989292203266 4280585 95 18408597076530733587 437815 12 18335976515306722237 4408954 87 17411923677956344817 4409770 3 18045495310025611221 469060 322 17605570842597494384 508180 173 18040425578438399401 6004065 56 18336543923325446450 613672 6 18260840288737772410 9962374 69 18196084663590610215 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.76 15.02 5.15 1.81 6.82 5.3 -0.31 -17.61 0.77 -0.75 -1.44 0.13 0.69 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1508.606 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 24 19 48 23 53 50 18 26 33 46 27 17 52 47 34 30 11 44 10 42 51 49 14 13 21 29 40 20 39 43 38 36 32 37 25 1 45 16 6 41 22 12 9 15 31 7 3 28 35 8 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.19 11 0.28 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.12 18 0.2 19 0.16 2 -0.19 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 0.19 34 0.19 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 3 18 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 17 19 rings 36 2 0 2 0 0 0 0 1 1