68337917 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 68 69 70 71 72 73 74 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 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 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 32 32 32 33 33 33 34 34 34 35 35 36 36 37 13 27 14 54 15 26 73 27 31 11 15 44 9 10 13 15 11 12 38 14 19 39 17 40 16 18 41 20 42 16 43 21 22 45 46 47 48 49 23 50 24 51 52 53 29 30 25 55 26 56 28 57 58 31 32 33 31 34 59 35 60 36 61 62 63 64 65 66 67 68 69 70 37 71 37 72 74 1 1 1 1 2 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 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 8 9 10 13 15 3 1 9 8 12 11 38 2 1 10 8 19 14 39 2 1 11 7 9 17 40 3 1 12 9 16 18 41 1 1 13 1 8 20 42 3 1 14 2 10 16 43 1 1 26 4 24 31 32 3 1 28 25 31 34 59 3 1 19 10 50 23 55 25 2 1 20 13 51 24 56 26 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 68 69 70 71 72 73 74 0.2045 -0.7737 -0.1498 -5.1413 -0.8526 -6.2301 1.9324 0.0703 1.4239 -0.8137 2.5667 1.5738 -0.6788 -0.0088 0.5579 1.34 3.4016 2.8738 -2.058 -1.9176 2.23 4.6959 -3.3104 -3.135 -4.5301 -4.4248 -0.0013 -4.884 4.7553 5.8356 -5.2729 -4.3065 0.9879 -6.0436 5.9544 7.0349 7.0942 1.4452 -1.1628 3.2198 0.7737 -0.9536 0.1348 2.4551 3.6387 2.8472 3.7704 2.909 2.9316 -1.9193 -1.7897 3.2124 1.9906 -0.9109 -3.4768 -3.2224 -4.3647 -5.3665 -4.0153 3.876 5.8015 -5.3016 -3.7619 -3.804 1.9866 0.7114 0.9739 -6.3078 -5.7776 -6.9395 6.0009 7.9222 -5.2141 8.0279 1.9438 -4.1998 -0.1856 2.5583 2.7794 0.2045 -0.1666 -0.4798 -0.6285 -1.7783 -0.3419 -1.9983 0.815 -3.0811 -0.2738 -3.1154 0.8756 -2.075 -1.827 1.25 -4.071 0.9226 -1.8798 1.3077 -1.8955 1.7282 2.8461 -0.5017 1.5831 0.3058 0.4614 2.5519 3.9647 -0.5859 1.6269 0.3496 1.0102 0.1191 -1.8142 -1.2132 -2.0692 0.5845 -3.2137 -0.0466 0.857 1.8064 -2.0416 -3.0003 -1.2395 -1.8371 1.5478 -4.1242 -4.8334 -4.0928 -1.8792 0.9967 -2.589 -2.308 -0.1057 2.071 -0.2141 2.8002 2.0409 3.5066 3.6055 4.7708 4.3639 0.4084 -1.2124 -1.0108 2.1418 -0.1312 2.0891 1.0443 0.7421 0.5745 -2.1924 0.8266 2.6185 0.4302 -1.2029 0.2432 1.0673 0.3757 0.0704 1.7844 0.7423 0.1096 -1.1979 0.7907 0.4454 2.5991 -0.4926 0.0016 0.4748 -0.3219 -0.0119 0.5662 -0.889 -0.0942 1.7421 -1.4342 -1.549 0.1941 -0.3058 -1.3763 1.6163 -2.4252 -2.2601 -0.5171 -1.7442 1.8714 1.4192 -0.0477 2.5353 1.7823 -0.9709 -2.0648 1.5171 0.2765 1.9729 3.185 3.3056 -1.5704 -1.0343 0.9284 -0.26 1.5315 1.062 1.6071 -1.7237 -0.311 -1.9694 -1.9611 1.1479 -1.7651 -2.175 -1.18 1.875 2.302 0.5987 -2.8013 -3.2829 -1.959 -3.2152 -0.1157 1.6756 -2.2979 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412C0FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.13 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18338782477644847201 11007060 377 18266185109423770984 11135926 11 18334573529800695535 11578080 2 17824247212561001109 12293681 160 18411985792779098418 12422481 6 17241032215893354382 12788726 201 18342741814932277402 13140716 1 18196360430170474579 13782708 43 15913330174161457452 13911987 19 18409459076082425384 14767858 380 18411135844193962925 14787075 74 18342174479316268557 14790565 3 18333732437807149390 14840074 17 17240483641300909694 14931854 50 18342447150195299557 14955137 171 17274819203119256121 15183329 4 18260828224316679388 15297060 5 17346047662394658345 15775530 1 17623290880605710536 22440779 20 16594807713107011274 23559900 14 18124879216849037600 3411729 13 17968661514822491130 4058900 60 18040712563019556530 4258327 124 17678480743009904460 484989 97 18193560197408327619 5171179 24 17840868791303120160 5265222 85 18262809599820000964 59755656 215 18343869918268262230 59755656 520 18261111894000787062 6034566 193 16951991650148710870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 14.29 4.31 2.11 5.88 1.9 -0.03 -6.73 9.3 -0.34 -2.22 0.78 -0.87 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1531.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 59 46 53 32 47 13 64 77 69 20 19 68 70 57 16 31 33 38 30 54 78 26 65 52 75 63 66 27 41 60 11 73 28 40 58 6 14 72 51 49 37 18 21 39 17 43 56 55 8 74 42 67 44 50 2 25 15 62 48 29 4 45 76 71 23 22 3 5 7 34 12 9 36 24 35 10 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings 37 9 4 5 2 2 0 0 1 4