25980830 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 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 19 20 21 21 22 22 23 7 11 9 16 41 15 6 9 30 15 31 8 9 24 10 25 26 27 28 29 13 14 15 16 19 17 32 18 33 21 20 34 20 35 22 36 37 23 38 23 39 40 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 7 1 9 8 24 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 3.015 0.5872 -4.8732 -2.3117 -0.2348 -1.4682 2.0455 1.8947 0.7331 1.3938 4.1319 -3.7653 4.0041 5.3953 -2.451 -4.9202 5.1396 6.5308 -3.8341 6.4029 -6.1441 -5.0582 -6.2131 2.3551 2.8727 1.2177 2.0635 0.3909 1.3453 -0.0889 -1.5976 3.0276 5.5005 5.0403 7.5145 -2.9436 7.2871 -7.0476 -5.1121 -7.1661 -3.9639 0.5326 -0.5268 1.5664 1.597 0.3616 -0.2219 0.8514 2.3732 0.1529 3.0151 -0.1426 -0.2087 -1.3952 0.4234 0.4759 0.3645 -2.0818 -0.2629 -1.4404 -1.5157 -0.2939 -2.0986 -1.5256 0.4967 2.8118 2.6485 2.7992 2.6637 4.1024 0.8968 -1.1416 -1.8534 1.3991 -3.058 0.1779 -1.8975 -2.0503 0.1469 -3.057 -2.0381 1.9062 0.7194 1.0826 -1.1218 0.4191 -0.8961 -0.7399 -0.2649 -0.3536 0.0684 0.9355 0.2957 0.0512 -0.3046 0.4658 -0.0637 -0.4809 -0.7348 0.0355 0.7023 -0.5647 -0.3617 0.8216 0.2897 -1.2587 -0.5878 -1.1699 1.7737 1.1956 0.8171 -1.7453 -1.1482 -0.4353 0.9323 -1.2001 0.1679 1.1262 -0.8992 -0.774 1.3296 0.3827 -1.1374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018C6F9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.218 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16877657968104388825 10673678 19 17898584317927022108 11315181 36 18409451397339750537 11524674 6 17561365102046244375 11545043 162 18187645829978468633 12166972 35 17846777433705259881 12516196 113 18342455937582329072 12596602 18 17561086895301866194 12616971 3 17774719874638772365 12633257 1 15195559117803631552 13073987 5 18059575742124921736 13288520 33 18334013904652906663 13402501 40 18408325484105459402 13533116 47 18202002170355771120 13685833 64 18413109455129240110 14123256 34 18335990821499939003 14251757 52 12679169554131901042 14251764 18 14333118689977666450 14251764 30 18333730187423926590 14341114 176 18341896315664059769 15183329 4 17967530160032882723 17844677 252 18335708251438670629 18681886 176 18334571386342781752 20281389 69 10447931663313686670 20567600 75 18411980230479880511 21033648 29 17417230062040150457 21150785 3 12251904824187128899 21267235 1 18411142436957978625 21623969 137 18131636668773226062 21682296 61 18130796598697274102 22393880 68 18040987449927280809 23035841 295 18040152911811462739 23559900 14 18261669368002709369 300161 21 10735884958799075909 3004659 81 18113338613780639620 4073 2 18040438831820901170 4214541 1 18260545632954491293 437815 12 18411134727682041389 46194498 28 18040996276248877916 465052 167 18131354086169316894 5104073 3 18059010575947322650 5718773 13 18268709597170385271 59682541 35 18343010113576779304 59755656 215 18187643587642004467 8863177 126 18336550537343402426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 18.03 2.35 0.93 0.48 0.94 -0.01 -9.74 1.01 -0.72 -0.24 0.22 0.05 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 927.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 25 63 67 69 56 58 40 7 20 48 26 51 11 39 55 14 35 33 64 32 73 27 38 13 59 23 57 19 2 28 43 50 3 66 72 47 5 24 70 31 22 60 62 8 45 42 68 4 41 71 10 61 34 46 52 65 6 29 15 54 74 12 30 53 17 16 37 49 36 18 9 44 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 11 0.08 12 0.09 13 -0.15 14 -0.15 15 0.54 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.53 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.43 6 -0.43 7 0.34 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 11 13 14 17 18 20 rings 6 12 16 19 21 22 23 rings 23 1 1 0 0 0 0 0 1 33