68400535 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 8 7 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 15 16 17 17 18 18 19 19 20 20 21 22 22 23 14 13 14 28 8 23 15 36 37 16 38 39 8 9 10 11 12 14 15 11 24 12 25 26 27 16 17 18 19 20 29 22 31 21 30 21 32 33 23 34 35 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 -2.0663 -2.5085 4.5464 3.8634 -3.894 2.4966 -0.2449 3.9183 1.6061 2.0161 0.2354 0.6454 -3.9237 -1.6739 4.5557 -4.6003 -4.6413 5.926 -5.9944 -6.0354 -6.7119 6.6073 5.8781 1.9659 2.6971 -0.4131 0.2925 -2.0642 -4.1989 -6.5348 6.4742 -6.5957 -7.7974 7.6752 6.3625 4.3665 2.8675 -4.4116 -2.8874 -2.1906 0.0876 -0.602 1.4163 2.5644 -0.2593 -0.7651 0.0029 0.5826 -1.3543 0.3299 -1.6072 0.1417 -1.0287 0.8046 1.3535 -1.0418 0.9979 1.3819 -1.0134 0.1984 0.3921 -0.3911 1.4351 -2.0196 0.9904 -2.4629 0.9934 -2.0209 2.3191 1.6174 -1.9344 0.2203 0.5286 -0.8854 1.9945 1.2872 3.4281 2.5911 -0.2697 0.0775 1.1711 -1.8571 0.36 0.0837 -0.0204 0.138 0.75 -0.6346 0.698 -0.6867 0.0453 -0.0748 -0.7953 0.1836 -0.1285 -0.6596 0.1483 -0.1641 -0.0257 0.3903 1.2706 1.3215 -1.1601 1.2657 -1.2565 0.1676 -0.2368 0.2548 -1.3644 -0.298 -0.053 0.5157 2.1062 -2.5172 -1.9713 0.4604 0.4177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413B59700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335986440707033523 10354089 29 17748826328601958196 10554248 39 18336252453728087279 10688039 33 16443060586951897820 10730089 173 18341896290363942657 11315181 36 17894912954037951387 11646440 116 17418098745040333875 11719270 70 18130784525792332614 11796584 16 9799691510520308660 12107183 9 17540524730686989913 12236239 1 18113616798168901298 12516196 113 15770056137902273393 12596602 18 17312826000392463017 13073987 5 18340206289431487595 13167372 99 18114179709626236372 13533116 47 17095797734034555130 13668630 136 15339119061276749957 13785724 45 17758952624457361026 14251764 18 18186799197398080220 15048467 5 18335421283441076156 15183329 4 18412268332702054088 15348495 7 14779842597262163141 15961568 22 18408328761244608717 1601671 61 18343019982567898400 18608769 82 18271527610996247883 20281389 69 18333728022480905904 21150785 3 15410890773490394709 22061861 79 16200158668307697988 22224240 67 15213018271546735441 23402539 116 18412256251417804615 23536379 177 18186517704861796506 23559900 14 17060048298182687363 23569914 152 15476225699780667196 23569943 247 16082472377189170930 26918003 58 11891334253507277207 2838139 119 18411974767677280965 3004659 81 18339928121843488158 3009799 131 16559030497617012786 34797466 226 17417819482088201332 3545911 37 17918274259833443379 4072396 5 18202274785094661194 4073 2 18114467837407451890 4325135 7 18335421266229675541 4340502 62 17385443211173075866 5104073 3 18268435646638371427 542803 24 18260547831181070811 54446538 1 18260267460053549709 59755656 215 17775567528661604711 59755656 520 17531242889986519467 8272917 22 18113617864170545658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.54 18.41 1.73 1 3.24 0.19 0.12 5.07 -0.86 1.72 0.22 -1.52 0.14 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 984.695 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 16 14 19 4 6 7 10 5 18 3 20 15 8 12 17 9 2 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.12 14 0.54 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.9 5 -0.9 7 0.09 8 0.31 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 13 16 17 19 20 21 rings 6 3 8 15 18 22 23 rings 6 6 7 9 10 11 12 rings 23 0 0 0 0 0 0 0 1 5