24881330 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 8 8 8 7 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 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 4 5 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 18 19 20 21 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 15 16 6 58 15 17 44 8 21 23 16 52 8 20 10 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 19 22 19 20 24 45 23 25 46 47 26 48 49 26 50 27 28 51 29 53 30 54 31 55 31 56 57 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.357 -10.6751 -11.5594 -0.703 5.7019 -10.6639 5.3515 6.2965 -5.4314 -6.881 -4.4541 -7.8603 -2.9994 -9.3183 -2.002 -10.2898 0.4937 2.8988 1.7196 4.1615 6.4702 0.4469 4.3631 2.852 6.8157 1.626 7.8525 6.0988 8.1722 6.4185 7.4552 -5.2059 -5.2981 -7.0215 -7.0988 -4.5756 -4.6999 -7.653 -7.7015 -2.7317 -2.8824 -9.5037 -9.5357 -0.5814 1.7372 7.3846 5.9005 -0.4616 3.7116 3.7582 1.5907 -10.4508 8.4235 5.2874 8.9804 5.8598 7.7042 -10.9365 -2.8875 2.251 2.7914 -1.2558 -0.1089 1.7425 -1.8935 -1.047 0.1649 -0.3014 -1.0055 0.8629 -0.5748 0.4219 -1.7249 1.5687 -2.0114 -2.1209 -1.3757 -1.467 0.9618 -3.3923 -0.3277 -3.5017 2.0528 -4.1374 1.865 3.2492 2.8736 4.2578 4.0699 0.9279 0.6319 -0.7527 -1.077 -1.4679 -1.7784 1.6371 1.331 0.1537 -0.084 -0.0144 -0.3623 -0.2551 -0.2965 0.5281 1.3659 -3.9553 0.3186 -4.1027 -5.2128 1.126 0.9405 3.4077 2.728 5.1892 4.8553 3.4929 -0.426 -1.0899 1.4123 -0.0877 0.9463 1.1656 -0.2025 0.1916 -0.2365 -0.3903 -0.3822 -0.2139 -0.1984 -0.3323 -0.263 -0.1427 -0.0829 0.1172 0.1132 0.3184 1.5286 -0.2748 1.0564 -0.0747 0.5454 -0.2707 -0.3685 0.5505 -1.2775 -0.3585 -1.2725 -0.9912 0.7468 -1.3798 0.3539 -1.3696 0.3569 -0.9633 0.7657 -0.9733 0.7757 -1.3212 0.4029 0.0531 0.2501 1.9519 2.3742 -0.4351 1.6287 -0.072 -0.4199 1.9412 -0.3804 1.2559 -1.9883 -0.355 -1.9801 1.6676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11211813 74 18411419505409234645 11374522 155 18334858355137045653 11421887 21 18342748438247478092 11421887 45 18196358428901057964 11578821 258 18339074901200701077 11607047 141 17823407198399239282 12125137 17 18272095981230227825 12539765 74 18273217508069332358 13530399 1 18129947776907846817 13553643 46 18335416821624995333 13944108 23 18339079406668496720 14142895 15 18413102884256967759 14537116 161 17346597487049290368 14617042 71 18411138031118442797 14747282 540 18336264626552069108 14919807 6 12535083975254635379 15604295 49 18261948541631863229 15773879 343 18272367586003054441 15840311 113 18409730647038319990 15890870 6 18411701028284726024 16728433 110 18409448052420102469 19301679 30 8358272440606051022 19302320 297 18334286575062783200 2026 5 9367351436057322497 20609170 45 18338811053470387260 20691028 202 18266734869864376686 20766409 102 18272090445539992641 20982279 24 12175335973017239693 21130991 4 10591771965214658084 21585482 111 18336267937670523668 21895431 317 8574715698322327737 23569914 152 18057910034439966860 23569943 247 9943266847134818813 24771293 8 18334008428548759279 25242607 90 11746937603281655163 3711267 37 18272660017915616441 3918712 181 18340764970572876376 406291 66 9079126561088557148 4073 2 18408039628826973291 444735 82 18411417293585563845 45270241 37 18202004274953602167 54583773 228 18340762758949490911 5718773 13 9727368930586466598 57676310 115 18188496912947459452 57676310 78 17703518671959145542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.45 39.21 5.61 1.03 111.96 0.82 -0.14 58.03 -1.95 -9.06 1.05 -0.46 0.73 -3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1247.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.7 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 76 8 80 56 6 18 79 58 57 61 20 13 32 72 10 39 69 48 30 2 7 31 74 73 78 15 28 66 63 35 77 62 55 14 12 4 64 45 17 75 34 21 71 59 44 33 40 46 60 50 25 51 38 11 29 24 23 3 19 37 41 47 9 26 52 49 22 53 65 67 81 70 36 16 68 5 54 43 42 27 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.15 2 -0.57 20 0.17 21 0.4 22 -0.15 23 -0.3 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 45 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.39 7 -0.23 8 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 20 23 rings 6 17 18 19 22 24 26 rings 6 25 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 6