18893787 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 17 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 18 19 19 21 21 22 23 23 24 24 24 25 27 27 28 28 29 30 31 31 31 29 12 17 14 15 20 24 20 25 31 26 14 15 16 17 22 23 26 43 13 14 32 15 33 34 35 36 37 18 19 20 21 38 22 39 40 25 27 26 41 42 28 29 44 30 45 30 46 47 48 49 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 12 2 13 14 32 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 -5.0108 1.1813 -0.7669 -0.3547 1.7878 2.6673 -2.0676 -0.7528 -0.9098 3.7072 -1.0106 1.1036 1.299 -0.2903 -0.0792 -2.3004 2.9456 3.4567 4.8384 2.6245 5.6553 5.0457 -2.2338 0.9156 -2.7385 -0.3803 -2.9363 -3.9454 -4.1435 -4.648 -2.6592 1.8133 1.9174 1.7356 -2.8776 -2.3457 -2.7141 5.2919 6.7348 5.638 0.7088 1.3692 -0.5528 -2.6012 -4.3983 -5.5869 -1.9931 -2.7225 -3.6255 -1.9737 0.5203 1.6961 4.7149 -2.3459 -3.0849 0.1443 -3.7667 3.2855 1.3402 -2.0496 2.1339 3.2948 2.3246 3.8615 3.6576 0.2249 -1.0625 -1.2151 -2.2566 -0.0916 1.1524 -1.4448 -3.4802 -0.359 -3.1287 -1.9442 0.2277 -1.358 -0.272 1.255 2.179 4.0752 3.0186 2.8005 4.4533 4.0297 -2.2025 -0.1865 2.0601 -3.7055 -4.3704 -1.6315 -2.781 1.0736 0.1947 1.5234 2.133 0.9923 2.3151 0.0724 2.3792 -1.0963 -0.9345 1.0603 -2.3058 0.6967 0.6716 -0.023 -0.8898 0.9045 -0.0647 1.4435 -0.2648 0.8478 0.0386 0.0747 0.0458 0.1432 -0.0176 -0.0494 -0.5155 -0.9811 -1.2312 -0.2833 0.5813 -0.8501 0.9622 0.2465 -2.9761 1.7372 0.393 -1.0287 1.2048 1.5971 -0.0932 0.0708 -0.0415 -0.0988 -2.0326 -0.5325 -1.6971 1.1772 -1.3554 0.5335 -3.8029 -2.324 -3.42 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01204BDB00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.4208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18269569260596387438 1100329 8 18124317361795570818 11513181 2 17630039347964348031 12156800 1 17838941124303401765 12422481 6 17701286666805110745 12553582 1 18342165700597976048 12633257 1 18198072580143610991 12788726 201 18272930480089219128 13122387 1 16613074461870705800 13140716 1 18124308569960729186 13402501 40 18335417989159286935 14363568 33 18192999437466318513 14765038 42 17986125216830557344 14840074 17 18060707212013529242 151778 21 17977959204332637417 15274700 242 18261664888388691792 18785283 64 18121798380545982139 19311894 1 18270674407021510214 19930381 70 18268427009516933411 20764821 26 18051401070303234692 22113638 7 18270398424753348790 238 59 17835194121772266551 3027735 51 18199743652854402016 350125 39 18052257598509846031 469060 322 18338533953367023121 6287921 2 17394733221176039117 7226269 152 18339063996151291458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.53 9.35 5.64 1.8 3.85 3.2 -0.48 -3.91 1.71 -0.2 0.33 -2.53 0.41 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 5 4 21 40 69 33 29 76 75 8 38 13 61 25 36 10 24 19 64 37 41 39 3 55 81 71 34 31 28 62 57 9 35 18 44 12 48 20 54 26 59 30 47 16 14 6 23 78 79 32 11 2 67 17 7 73 51 49 65 27 1 56 80 50 70 53 15 68 58 63 74 60 72 45 52 77 46 43 66 42 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.62 11 -0.55 12 0.29 13 0.06 14 0.57 15 0.57 16 0.3 17 0.41 18 0.09 19 -0.15 2 -0.33 20 0.63 21 -0.15 22 0.16 23 0.12 24 0.34 25 0.08 26 0.57 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 31 0.28 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.36 8 -0.57 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 12 13 14 15 rings 6 10 17 18 19 21 22 rings 6 23 25 27 28 29 30 rings 31 1 0 1 0 0 0 0 1 8