69472444 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 17 9 8 8 8 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 22 23 24 24 25 26 26 26 27 27 27 28 30 31 31 32 28 19 13 39 18 20 46 21 23 47 30 52 29 16 26 27 29 50 51 13 14 16 33 18 20 15 34 35 17 19 36 21 37 18 23 24 38 22 22 29 25 25 28 30 40 41 42 43 44 45 31 32 32 48 49 1 1 1 1 2 1 1 2 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 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 12 13 14 16 33 1 1 13 3 12 18 20 1 1 15 14 17 19 36 1 1 16 10 12 21 37 1 1 19 2 24 15 38 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 4.3581 2.9163 -2.7253 -0.3416 -1.5946 -3.1406 1.7303 3.6727 -3.5246 -4.0896 -1.2508 -1.6321 -1.6624 -0.2668 0.8796 -2.7599 0.8842 -0.3692 2.2436 -1.8862 -2.7543 -2.3363 1.8221 3.0835 2.9146 -5.1112 -4.1572 4.0995 -2.4487 3.7579 4.931 4.7581 -1.7296 -0.2947 -0.0925 0.6523 -2.5742 2.0613 -2.7934 -4.8933 -5.2656 -6.0884 -3.6173 -3.7978 -5.1933 -1.5095 0.9831 5.7123 5.4133 -0.3783 -1.1968 4.3442 -2.1843 -2.861 -0.5926 -0.1742 2.0522 0.3564 1.5331 2.6614 3.1284 -1.4952 3.3375 -1.4478 -0.3415 -1.5453 -1.7268 -1.2597 -0.5175 -0.3434 -1.9966 1.0516 0.1469 1.2922 0.4414 -0.7657 0.3944 -1.3681 -2.8172 -0.821 2.6674 1.4916 0.2736 1.4296 -2.4182 -2.407 -0.6593 -2.6053 -1.9487 -2.5416 0.1512 -1.979 -0.3283 -1.6858 -2.8669 -3.6115 -3.0598 1.6703 1.4211 0.2481 2.2776 2.9163 4.2938 3.2874 2.479 -0.5891 -2.1701 -3.3009 -1.6039 2.5846 -2.1496 -0.7693 1.4435 0.3085 1.1006 -0.1616 -1.2506 0.5802 -0.4211 0.8661 -1.3031 -2.0852 0.235 -0.6894 1.4336 0.5601 -1.3094 0.473 -0.3117 1.3478 -0.3143 1.4409 1.0786 -0.067 1.6583 0.9068 -0.6623 1.2595 1.2042 -1.0419 1.7031 1.1664 -2.792 2.2315 1.6515 0.9632 -1.2635 0.3504 -0.5823 -2.4922 -2.7589 2.4137 1.0897 0.7962 1.4355 -0.449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042410BC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.0175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15840452408393527020 10369192 42 15912766236412978816 10670039 82 18341344378819701484 11552529 35 18262791990744439330 11578080 2 17967249780615912781 11595378 159 17988923409340449354 11640471 11 17559937849778919518 12156800 1 11575291271106777949 12363563 72 15647053784919405942 12403814 3 17704067426127280415 12422481 6 17898599513552593489 12633257 1 18116431436578166168 12788726 201 18269289017515862505 12892183 10 18412256229895527986 13140716 1 17897149252887553438 13224815 77 18272930527133483642 133893 2 16372443421601757431 13583140 156 17846211095001665954 14178342 30 18263926540251036074 14223421 5 18334574616469385686 14341114 328 18270974560192812091 14787075 74 18120374517019072807 14950920 106 18335972091569678570 15484559 13 8851310865918498041 17349148 13 18187927334424208662 17974551 9 17685234780033171523 18981168 100 16486982738938167509 19315092 285 17605247727343027602 20715895 44 18189607242916975573 21864079 5 18343298163494590824 23419403 2 18046319076362866581 23559900 14 17842869666701712567 3459 110 18334856074176634392 3797600 57 18201167649488315728 392239 28 18267586981963081651 404807 14 17463666724728030715 460360 51 17895469220632220982 469060 322 17274243072074110311 5081480 168 16127278597087173116 5252454 2 16128380402042231908 57527293 21 17489037002499248959 57527585 21 16128098824071287697 6287921 2 18339936934678633830 6442390 28 15625953083330919519 7097593 13 18119816811115387314 9981440 41 17415540052833998215 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 602.09 9.47 3.21 2.4 3.57 1.19 -0.61 -1.74 5.7 -0.85 0.96 -0.41 0.28 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1326.205 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 4 3 5 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.48 2 -0.34 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.45 47 0.45 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.37 52 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings 32 5 5 0 0 0 0 0 1 132