69622814 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 9 9 8 8 8 7 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 33 34 30 31 11 14 16 11 13 14 10 16 36 15 18 44 33 34 11 12 35 37 38 39 20 21 15 40 41 17 19 42 43 22 45 46 25 26 23 47 24 48 28 29 27 49 27 50 31 51 30 52 53 33 54 34 55 32 32 56 57 58 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 10 7 12 11 35 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 -6.6222 -6.4435 -0.6343 1.6529 -1.5563 0.4052 -1.3065 3.8009 8.7177 0.0246 -0.0976 0.8035 -0.225 1.4975 2.4889 -1.9958 -3.3762 4.8136 -4.4894 0.5252 -1.5825 6.1801 -0.0823 -2.1901 -4.9595 -5.0511 -1.4399 6.8996 6.7279 -6.0826 -5.9912 -6.5528 8.1526 7.9887 0.446 -1.7792 0.9693 1.7719 0.2349 2.5464 2.2763 -3.4119 -3.5392 3.7657 4.8626 4.5529 1.5911 -2.2067 0.503 -3.249 -4.5296 -4.6914 -1.913 6.5025 6.1951 -7.356 8.7542 8.4601 -0.8945 1.2013 -0.6413 -0.7408 1.8058 -0.8952 1.9146 0.2063 0.3962 1.3704 -0.1445 1.9521 -2.158 -0.4642 0.4281 2.0895 2.6739 1.0218 1.7842 -3.1866 -2.3459 0.8026 -4.4031 -3.5624 1.9069 0.8378 -4.591 -0.3463 1.7483 0.0142 1.0832 0.1369 -0.5007 1.5002 1.6665 2.1033 3.0245 1.4861 1.8534 0.1198 1.4861 3.6387 2.9141 0.4473 0.7851 2.0861 -3.0891 -1.5567 -5.2068 -3.7061 2.6392 0.7312 -5.5381 -1.1038 2.6549 -0.5042 -1.3789 2.2064 1.1683 -3.0742 2.6094 -1.439 -0.9161 0.5336 1.39 -0.1111 -1.1481 1.4489 1.6166 2.6195 0.211 -0.2474 0.4839 0.1953 0.4252 0.5445 -0.0613 -0.359 0.4699 -0.0481 -0.67 0.159 -1.3689 0.7958 -0.411 0.262 -0.9077 0.3455 -1.8192 -0.962 -0.309 -1.4264 0.4951 2.2691 2.4655 2.8003 3.5528 1.5289 0.3512 -0.0971 1.4829 -1.1022 1.6156 0.4758 -0.5439 0.8797 -1.1071 0.3531 -2.0469 1.8157 -0.6532 0.9291 -1.1735 -1.3126 -0.099 -2.1019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04265C1E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341619218134892739 10674148 151 16630807695094946465 11135926 11 18410575046842004949 11136131 41 18189047603724567315 11434127 23 17968095292573332653 11991303 11 18334292106379689294 13150687 139 18334575702948600454 13257819 37 18411698781499735682 13692115 27 17912362335956211539 13911987 19 18411980230659579129 13947934 56 18411140260812734530 14040222 275 16845026705682870288 14190465 44 18272361028167871880 14767858 380 18201433653792528404 14930077 153 17897173626679447268 15131766 46 14564817766287577030 15444296 7 17968668231834643173 15849732 13 17603307059592600916 18681886 176 18261106404816824289 19958102 18 18340775853750413998 20609170 92 18340781373073890870 23569943 247 13827641214969579548 23576562 1 18115313413926857068 249057 3 18409167740730968388 25019877 29 18343026570873560902 354706 35 18262783083678450263 3552219 110 11671779412307885010 4258327 124 18115606953698544284 4409770 3 18341337780911099994 484989 97 18269838768918232235 563151 97 18197503921973295697 57527306 92 17095238125022702333 59755656 520 18409727357436002614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.62 20.73 4.25 1.86 31.59 6.5 -0.06 -11.84 11.52 -3.46 0.32 -1.7 -1.05 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1379.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 54 59 33 13 45 95 27 32 80 97 21 64 5 71 77 93 40 87 75 37 48 62 94 14 85 91 52 58 10 79 67 50 92 70 36 11 72 34 98 65 73 42 66 69 46 6 88 44 60 76 99 86 49 8 38 96 12 26 84 43 63 82 78 7 22 47 24 100 61 39 89 51 90 56 23 17 35 2 57 55 53 28 15 74 20 25 16 1 31 4 18 68 9 81 83 41 29 19 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.19 10 0.36 11 0.57 13 0.12 14 0.57 15 0.33 16 0.57 17 0.2 18 0.41 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.19 32 -0.15 33 0.16 34 0.16 36 0.37 4 -0.57 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.24 7 -0.73 8 -0.9 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 6 13 20 21 23 24 27 rings 6 19 25 26 30 31 32 rings 6 9 22 28 29 33 34 rings 34 1 1 0 0 0 0 0 1 2