70463253 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 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 30 30 30 31 31 31 6 45 12 14 17 20 29 30 29 7 8 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 43 44 46 47 48 15 16 17 49 18 50 19 19 51 52 21 53 54 22 23 25 55 26 56 25 26 27 57 58 28 59 29 60 31 61 62 63 64 65 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 1 7 8 32 3 1 27 24 59 28 29 60 3 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 -9.0585 -4.0681 0.6198 9.1992 9.3248 -7.9632 -8.5018 -7.213 -9.4527 -5.9377 -10.036 -5.2488 -11.0122 -3.0361 -1.7172 -3.3052 -0.6673 -2.2552 -0.9362 1.6442 2.9829 3.7685 3.4418 5.4722 5.0131 4.6864 6.7698 7.4428 8.7562 10.4691 10.8186 -7.3028 -7.6687 -9.0447 -6.9492 -7.8837 -8.9227 -10.2703 -6.164 -5.2463 -10.555 -9.2277 -5.0232 -5.9135 -8.6934 -10.5188 -11.8511 -11.4158 -1.5077 -4.3175 -2.4657 -0.1732 1.5874 1.5621 3.4248 2.8373 5.5979 5.0266 7.2012 7.0556 11.2338 10.4159 10.0534 10.8577 11.786 -1.941 0.5138 1.428 -2.1808 -1.1277 -2.0795 -2.5815 -0.7413 -1.5991 -0.7607 -2.1952 0.5979 -1.2382 1.3484 0.959 2.5868 1.8081 3.4358 3.0466 2.3445 1.7358 1.235 1.6713 0.6055 0.6699 1.106 0.015 -0.8275 -1.3718 -2.8009 -3.6621 -2.8511 -2.819 -3.519 -0.4621 0.0568 -0.6733 -1.3326 -1.0407 -1.5246 -3.1337 -2.4326 0.8597 1.356 -1.7071 -0.2987 -1.0082 -1.6837 -0.0064 2.9397 4.4032 3.7595 2.5606 3.2823 1.2804 2.0575 0.3109 1.063 0.2838 -1.1533 -2.0279 -3.422 -4.4289 -3.0577 -4.1523 -2.2383 0.3408 0.1072 -0.5352 1.5173 -1.3313 0.0146 -1.2926 0.6989 -0.4464 1.9807 -0.4455 2.6461 -0.0023 0.2308 -0.5852 -0.119 -0.9348 -0.7017 -0.2759 0.0223 -1.0159 1.3379 0.5772 -0.7384 1.6154 0.8666 0.0521 0.4649 -0.3076 -1.5026 -1.7449 0.6859 -0.1624 -2.3218 -0.9515 0.9491 0.0187 0.5888 -0.8229 1.7536 2.6821 -1.4875 -0.0152 -3.1087 2.9149 1.9815 3.5607 0.6845 -0.7581 -1.3819 -0.9941 -1.3507 0.2896 -2.0459 2.1544 -1.5802 2.6473 1.8287 -0.9068 -0.1719 0.5935 -1.662 -2.4149 -1.3619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04332F1500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.8828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12895085054650713037 10029044 110 8430315740523124790 10280341 67 9799689298838764362 10533779 47 15697724710689678054 11408170 108 18343587321682919351 11456790 92 16415758634912201728 12013929 94 18342175545723289086 13627175 4 18186798084954189017 1768 4 9078842926655757831 1818759 1 18260830427845703595 2026 5 18341048519770806110 20609170 114 12894776079394318757 20982279 24 18113909286180426251 21130971 5 18187090576791415851 21130990 3 18413109438223911470 21792965 169 17458354043529993789 23569917 315 18411701032453800911 25242607 90 18341038705205545297 2851757 41 18411704270821997926 3711267 37 8934721157741282815 44389302 135 17775851202672744583 4516262 110 9943539492281675993 5718773 13 18410851075056717332 5937810 71 12468636075901837927 636783 126 17561091285502241054 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.62 44.69 4.07 1.69 1.28 0.5 0.46 65.57 6.44 -2.24 -1.31 3.44 0.95 3.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.09 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 40 6 57 45 55 14 48 61 66 60 38 67 24 79 70 41 53 27 56 20 11 65 47 62 9 85 33 81 83 19 72 44 49 42 75 59 77 7 37 36 64 52 46 74 15 4 30 1 78 69 63 25 5 23 28 76 34 16 32 50 8 71 13 18 43 80 21 86 68 3 88 87 54 73 10 39 82 26 17 35 84 29 51 12 58 22 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.68 12 0.28 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 -0.18 28 -0.14 29 0.71 3 -0.36 30 0.28 4 -0.43 45 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 31 1 0 1 1 0 1 0 1 1