105068 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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 7 -1 9 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 13 49 23 52 28 57 29 58 28 29 30 30 14 19 24 25 50 51 26 53 54 27 55 56 14 17 31 32 33 16 18 19 20 23 21 34 35 22 36 37 38 25 39 40 26 41 42 27 43 44 24 45 28 46 30 47 29 48 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 13 1 14 17 31 1 1 25 10 20 28 46 1 1 26 11 21 30 47 1 1 27 12 22 29 48 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 3.5729 -1.3699 -1.4306 -3.7814 -3.5923 -5.4524 5.9607 3.9065 0.9645 -4.3609 6.4603 -4.0341 3.341 2.3444 -1.0078 -1.5759 4.6694 -1.7522 0.285 -2.9663 5.7531 -2.5834 -0.8469 0.4418 -3.0258 5.3564 -3.287 -2.744 -4.2943 5.0492 2.9198 2.383 2.5118 4.4896 5.0758 -1.0256 -2.3759 0.7926 -3.5884 -3.4498 6.0217 6.655 -1.9177 -3.3246 1.067 -2.3134 4.5005 -2.5614 3.966 -4.5924 -4.3677 -0.7088 6.7303 6.1452 -3.3936 -4.4378 -1.2587 -4.4421 -2.0579 -3.3817 -3.4063 3.0747 -4.0439 2.6693 2.6321 2.1206 -0.6613 -1.4307 0.1399 4.0768 -0.6605 -0.44 0.2002 -1.0687 0.0477 1.3643 0.3777 -1.2974 -0.1455 2.1652 -2.1296 -1.893 -1.6838 0.3458 3.3982 -3.161 3.0006 1.8485 -0.2871 0.5855 -1.1231 1.12 -0.3342 2.0526 1.0534 1.3349 -0.4164 -2.0794 -1.2088 0.382 2.4847 1.4988 -2.6705 -1.1001 -0.2329 4.1 -2.3934 -0.4439 -1.612 -3.9767 -0.8432 0.3454 4.3563 4.9391 -4.3603 2.8241 0.8346 1.3325 -1.7268 -1.7737 -1.4699 -0.2963 -0.8911 -1.75 1.6391 -1.8037 -2.118 1.6083 0.9959 2.1354 0.6629 0.7257 1.2928 0.1037 1.1346 0.2258 0.2197 1.1298 1.2547 1.7113 -1.2669 -1.1759 0.5456 -1.4814 -0.519 -1.2798 0.0576 2.5215 2.9763 1.4361 2.2384 -0.3515 -0.7401 1.1145 0.4181 0.8287 0.1713 0.5579 1.9433 1.5902 2.1341 -1.8616 -1.5407 0.1201 1.6583 -1.6945 -2.8071 1.726 -2.1179 -3.0658 2.3505 1.2436 -1.8767 -2.4542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00019A6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 12606035473474803340 12788726 201 18339076103009983939 13257819 37 18200590298809984623 13690498 29 18129667542173799070 14187579 7 18267022937173483136 14251757 5 18271801350356576127 14790565 3 18187649042034153832 15021287 119 17608073283295050466 15950262 2 16228832721170681717 16991981 162 18199489751811130856 20693207 138 17346032393944286994 21033650 10 18412828001722467986 22620623 9 18131060563055109763 22849339 104 18131066030701237471 249057 3 18192998119781770706 25147074 1 18045475570102601562 255183 451 17552345993053049711 312425 83 18270697415223780534 3388396 114 17758406549229706556 340366 18 18123747548506204522 3552219 110 16157406507892993810 46194498 28 17559671944602391864 6034566 193 17822017488251150716 633830 44 17822292328047059530 7237137 82 18413383246304151785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.51 13.39 5.1 2.19 18.51 0.55 -0.37 9.36 -7.04 -8.96 -1.25 0.76 -0.54 -3.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 39 55 27 53 10 61 29 50 46 93 40 75 78 94 60 91 72 54 37 69 4 88 81 49 33 76 13 44 77 3 90 57 30 45 41 21 42 58 24 15 16 92 32 65 48 31 28 62 47 25 68 35 87 19 56 64 71 63 36 17 95 84 83 74 12 80 14 70 51 79 66 26 11 86 8 20 34 59 85 38 67 52 18 7 43 2 89 82 22 73 5 6 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.68 10 -0.99 11 -0.99 12 -0.99 13 0.28 14 0.49 15 -0.14 16 -0.14 18 0.14 19 0.21 2 -0.53 20 0.14 23 0.08 24 0.21 25 0.33 26 0.16 27 0.33 28 0.66 29 0.66 3 -0.65 30 0.91 38 0.15 4 -0.65 45 0.15 49 0.4 5 -0.57 50 0.36 51 0.36 52 0.45 53 0.36 54 0.36 55 0.36 56 0.36 57 0.5 58 0.5 6 -0.57 7 -0.9 8 -0.9 9 -0.21 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 19 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 3 5 28 anion 3 4 6 29 anion 3 7 8 30 anion 6 9 15 16 19 23 24 rings 30 4 4 0 0 0 0 0 1 6