59026362 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 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 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 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 21 21 22 22 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 14 25 19 26 23 29 27 30 28 31 7 10 11 16 9 15 20 12 17 13 20 14 16 15 18 21 22 32 24 33 19 34 23 35 24 36 23 37 38 27 39 40 28 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 2 2 1 2 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 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 4.804 -3.4264 -5.4952 5.7683 -4.363 0.8195 0.8854 -2.3721 -1.0931 1.8982 -0.2818 2.7334 -1.584 3.9462 -2.6264 2.051 2.2048 -1.8632 -3.1728 -0.0827 4.2728 -3.928 -4.2065 3.4155 6.113 -2.5432 6.6293 -3.3132 -6.249 6.193 -5.134 2.3563 1.5426 -1.0549 0.897 5.2007 -4.748 3.6913 6.7698 6.092 -1.7218 -2.1438 7.6468 6.6344 -2.6436 -3.7492 -7.2398 -6.3662 -5.7666 5.5009 7.1976 6.176 -5.6045 -4.5091 -5.9197 -0.9527 -1.461 0.3288 -2.2134 -3.7509 0.9552 -0.237 3.5015 3.8769 1.2367 1.7708 0.1307 1.3844 0.1101 2.2933 -0.7356 2.346 0.124 -0.2362 3.0219 1.2129 1.9119 0.6594 2.3108 -0.6877 -2.5225 -1.9191 -3.829 -0.3114 -3.375 -4.944 -1.7101 3.2 -0.5516 3.3906 1.223 2.6036 3.1524 -0.4391 0.156 -2.5716 -2.382 -1.7408 -2.7732 -4.6597 -3.9987 -0.5471 0.3564 -1.2428 -3.5506 -3.2308 -4.2479 -5.1177 -5.7991 -4.8298 -0.9025 -1.0991 -0.6083 1.4036 0.2143 0.4136 1.0293 1.0815 1.3915 -0.381 0.6179 -0.2694 0.3006 -0.9781 0.5509 0.6114 -1.172 -0.2547 -0.5617 1.1596 -1.7774 0.236 -0.3159 -1.8713 -0.4087 -0.74 0.3104 -0.7425 0.4195 2.1027 0.2396 0.9656 -1.2593 -0.5118 1.4441 -2.3443 0.4224 -2.5019 -1.249 0.2933 -1.463 0.2729 0.6751 -0.3768 -0.4938 -1.7338 0.0217 1.2788 0.7314 2.9306 2.512 1.4429 -0.733 0.5147 0.9912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0384ABBA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.5296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18334287678590433294 12166972 35 18260549987898920244 12236239 1 18335144142044708300 12553582 1 18272645771187159877 12788726 201 18271810064882377081 13782708 43 15141834750809895304 14251757 5 18412830196598364533 15001296 14 18408601470561936462 15250474 111 18408887300677819766 15320294 125 18263922142241428942 15420108 30 17544475254881662016 15439362 3 17185594616557908845 17349148 13 18262245404906189008 17909252 39 18126856112526993770 19319366 153 18259702320109984291 23559900 14 18272081751149007265 3004659 81 18408322176938066900 3383291 50 18272089383981105999 3882209 13 17052692660104498398 439807 62 18263084482312276975 5085150 59 18128807543518016479 5104073 3 18059016197473930873 6058803 2 18335720342273132868 70251023 43 17906459080054464579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.69 15.08 5.36 1.45 10.25 4.52 -0.07 15.09 -0.58 -5.01 -1.59 1.9 -0.17 -4.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 2 10 16 4 6 19 8 15 23 24 12 9 25 13 11 22 20 14 5 7 21 3 18 17 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 -0.15 11 -0.02 14 0.08 15 0.31 16 0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.56 5 -0.56 6 0.59 7 -0.71 8 -0.31 9 -0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 7 10 12 16 rings 6 10 12 14 17 21 24 rings 6 13 15 18 19 22 23 rings 6 8 9 11 13 15 20 rings 31 0 0 0 0 0 0 0 1 1