53383626 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 59 60 61 62 63 64 65 66 67 8 8 8 8 8 8 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 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 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 36 15 30 16 31 15 16 22 35 28 36 9 10 12 9 11 15 16 13 37 11 14 38 39 40 17 41 42 18 19 20 21 22 25 23 43 24 44 26 45 27 46 32 29 47 29 48 33 49 28 50 28 51 52 53 54 55 56 57 58 34 59 34 60 61 62 63 64 65 66 67 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 7 8 13 37 1 1 10 7 14 11 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -3.5718 -1.376 -4.032 -3.4715 2.6474 5.0823 -0.4116 -2.2051 -1.8728 0.1377 -0.9305 0.1868 -2.6407 1.4445 -3.3751 -2.452 1.5393 -3.8747 -2.1227 2.3637 1.7476 2.7057 -4.5909 -2.8387 1.6176 3.586 2.9698 3.889 -4.0728 -4.6603 -1.4766 3.9506 2.8625 4.0291 3.8889 5.3271 -2.0553 0.2443 -1.0772 -0.6223 0.2253 -0.4322 -4.2878 -1.16 2.1394 1.0524 -5.5489 -2.4332 0.7223 4.2986 3.1382 -4.629 -5.6031 -4.4922 -4.7092 -2.3647 -1.5039 -0.5901 4.8981 2.9236 4.998 4.4357 4.4958 3.6542 6.3213 4.6143 5.3538 3.0442 0.6534 1.1425 1.6178 -0.6709 2.0203 -0.3475 1.1717 -0.2401 0.9711 1.9888 -1.4322 -1.3344 1.2505 1.7548 1.1866 -1.8247 -1.735 -1.9548 2.1098 0.6503 -1.4251 -2.7562 -2.9758 -2.5964 2.3689 0.9094 1.7686 -3.3765 3.7235 0.606 -1.7972 -2.9684 -2.5688 -0.3076 1.3733 -0.2869 1.0338 2.7072 2.5809 -1.1939 -2.3383 -1.2863 -1.6975 2.5831 0.002 -3.0725 -3.4625 -2.9286 3.038 0.415 -4.1733 3.2128 3.7827 4.7381 0.0439 1.6212 0.096 -1.5241 -3.5707 -2.8585 -1.1874 0.3184 0.2988 1.685 1.6955 0.2838 0.6157 -1.868 1.8439 -1.7436 2.6306 -1.5306 0.5998 0.2675 0.8089 0.9785 0.5432 1.3782 0.1393 0.3139 1.0128 -1.2224 0.8454 0.6513 -0.9975 0.9159 -0.9081 1.4974 0.0265 -1.6223 -0.314 0.2959 -1.5283 -0.9264 -1.1103 1.2496 -3.2948 0.9901 -0.8214 -0.1693 3.2313 -2.7787 1.8933 2.071 1.3608 -0.3286 2.4492 1.3307 1.5485 -1.4233 1.8681 -1.43 0.4286 -2.5045 -0.8292 0.7704 -2.4789 -1.5954 1.0319 2.3291 0.8456 -3.599 -3.7015 -3.681 1.4413 -1.723 -0.5657 3.5874 2.5689 4.1123 -3.115 -3.5454 -2.6683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E91CA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 135.4445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18050313610754956171 1100329 8 18194970647008287155 11578080 2 18040432161947622525 12553582 1 18127122207342401003 12788726 201 18339924930566483163 13140716 1 18336541625296215393 13224815 77 18187355558296877627 133893 2 17603577543800592450 13540713 5 18261107469820150504 13583140 156 17417230117858842506 15484559 13 16964595021457690063 16090146 7 17771361776711160003 17980427 23 18191281876450736192 20600515 1 17830705713834254666 20691752 17 16950569874007717994 20764821 26 17531234025009827588 22393880 68 18272382996329140884 23559900 14 18198904704387653626 25147074 1 18260261958189556496 2818148 4 18341620321044799139 3380486 145 17173458327236610002 340366 18 18195532488870532954 460360 51 18260535706614955995 469060 322 17678177298853195269 5252454 2 18335147461769832037 57527295 17 18265636380523441006 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 700.67 10.01 4.28 2.55 1.48 0.56 0.54 -1.08 1.1 -2.98 0.14 1.88 -0.48 -2.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1526.389 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.5 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 4 7 3 5 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.43 10 0.41 12 0.41 13 -0.14 14 -0.14 15 0.66 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.28 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.81 8 0.12 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 7 8 9 10 11 rings 6 13 18 19 23 24 29 rings 6 14 20 21 26 27 28 rings 6 17 22 25 32 33 34 rings 36 2 2 0 0 0 0 0 1 1