60423857 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 16 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 24 24 9 17 12 18 14 21 15 22 19 9 10 19 20 33 9 11 13 12 17 14 25 26 27 16 28 15 16 29 30 19 31 32 23 34 35 36 37 38 39 40 41 24 42 43 44 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.9607 3.3609 -3.0255 -5.4483 3.9698 0.4267 4.9549 -1.9972 -0.7999 1.3132 -1.9384 2.7864 -3.2132 -3.0954 -4.3114 -4.3702 0.7489 4.8889 4.5532 4.7293 -1.7446 -6.6491 3.4118 2.4098 -0.9715 2.972 3.357 -3.3221 -5.2778 1.2393 5.4297 5.5359 5.4135 5.5345 4.7794 -1.367 -1.032 -1.8744 -7.4518 -6.9233 -6.5911 3.2694 1.4764 2.4993 3.3568 1.9577 -2.5642 -1.2825 -1.0423 1.2665 -1.0073 0.94 1.7172 2.2853 -0.4535 1.9997 1.583 -1.2039 -0.5609 0.8326 3.4918 1.0229 -0.4462 -2.3941 -3.1429 -0.5478 -2.5192 -3.2885 -0.9085 1.0356 2.7594 2.6618 1.3985 4.4176 1.399 1.1552 -0.4248 -2.7062 -3.0029 -2.8849 -2.897 -4.2301 -1.279 0.0597 0.043 -1.9596 -3.3421 -3.8719 -0.8563 1.2892 0.0035 0.4656 1.8368 -0.2332 -0.2679 -0.1592 -0.3759 -0.5229 -0.1816 -0.425 0.0726 0.0279 0.2596 0.2818 -0.8805 1.0383 0.9331 -0.6074 -0.2396 0.6952 -1.2972 -0.857 -0.3702 -0.9099 -0.9699 0.1296 0.4615 -1.146 0.1653 1.9114 -0.9623 -1.2796 0.3017 -1.235 0.5552 -0.2227 0.8374 -0.1741 1.6157 -2.2184 -1.4067 0.0526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399FEB100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403259 327 16773511178506546824 12596602 18 15697426853868962242 13402501 40 18341332198128835110 13533116 47 18059858376199593761 13551218 46 18411139160488749579 13561361 72 18410849924416925442 14211702 104 18116439331161190355 14251740 57 18341618109484574054 14617045 38 18341901805165144030 14790565 3 16825313213241136045 15250474 111 18051407671662726471 1768 124 18270680982383746775 1813 80 17313100860745433220 1979834 28 18343018921747698442 20403669 9 18334574633601846890 21792934 111 18339371795283064441 21859007 373 17969206868722494093 23559900 14 18340493360312709100 3004659 81 18040440992553350444 314173 41 18260267477581344496 3633792 109 18342450393259864117 404807 14 17409668557758203735 463206 1 18189616227423712066 5047190 48 18195802101812502540 56633871 153 18339082696111869923 6433294 58 18268146449321011390 6823239 73 18270681949131001530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.04 12.76 4.56 1.14 4.89 0.4 0.21 6.87 4.07 -2.33 -1.73 -1.3 -0.06 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 50 51 76 42 54 71 70 49 11 59 37 4 79 31 1 7 39 29 15 30 47 3 75 41 28 53 48 78 46 25 45 60 20 10 16 19 72 40 23 44 32 36 24 21 58 66 8 38 64 17 63 26 65 12 34 74 35 18 9 5 33 73 56 43 55 52 69 80 57 77 27 22 14 68 67 6 13 61 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.05 11 -0.15 12 0.41 13 -0.15 14 0.08 15 0.08 16 -0.15 17 -0.11 18 0.29 19 0.57 2 -0.46 20 0.44 21 0.28 22 0.28 23 -0.29 24 -0.3 25 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 33 0.37 4 -0.36 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.73 8 0.05 9 0.33 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 8 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 6 9 10 17 rings 6 8 11 13 14 15 16 rings 24 0 0 0 0 0 0 0 1 2