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-0.8278 -0.4696 0.4848 0.8566 -1.522 0.2404 -0.2296 -0.2999 0.3006 0.7351 -0.9713 0.4869 1.7127 -0.0348 1.4662 -3.1557 2.4233 -0.7017 2.2651 1.5545 -1.1046 0.6149 0.3753 2.0907 -1.2697 -0.5521 0.6389 1.6976 0.8761 1.0773 -1.5946 -1.4657 -0.3909 1.6995 0.7338 -1.3482 -1.5908 0.8493 -2.4286 -0.4141 -2.019 -0.3446 -0.9386 -0.4378 0.8493 1.2491 1.1791 2.4559 2.2849 -0.5994 -0.7705 0.6312 2.227 0.7618 1.9939 -4.0748 -2.3767 -3.3467 1.6714 2.5473 3.3771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A9EC7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.2105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411415120210727776 11411753 29 18409728460899926826 11411753 3 18114726188253224332 12144600 37 18410009931713272721 12373685 5 7997972340758166059 12539745 222 18271529711261772819 12758862 56 18266169532073605090 14118638 360 18411419552854315340 14150022 121 18343026558822335251 15064986 266 18410007724638114221 15276724 80 18270113638646984143 15347591 1 18410292501584818880 19302320 297 18200323095598876336 19315958 150 18265615575016342467 21927370 108 17822305582906906399 23559900 14 18340754971946253810 2747138 104 18115311214829358315 4144715 1 18335983164322245890 4625314 4 18409730626238573333 6086070 43 18342742880368808258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.09 28.62 7.51 1.69 4.03 4.66 0.44 -20.02 -7.24 -3.45 -2.4 2.15 1.64 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1924.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 516.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 4 25 15 24 20 17 8 5 9 23 10 14 16 30 6 21 27 22 29 19 2 13 28 26 11 18 3 12 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.15 24 -0.24 25 0.08 26 -0.15 28 0.71 29 -0.15 3 -0.36 30 0.32 31 -0.14 32 -0.15 33 0.08 34 -0.15 35 -0.14 36 -0.15 37 0.18 38 0.66 39 0.28 4 -0.43 40 0.14 41 0.14 45 0.28 46 0.28 5 -0.57 6 -0.36 62 0.37 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 cation 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 39 42 43 44 hydrophobe 5 10 23 24 27 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 25 26 33 34 37 rings 6 23 27 31 32 35 36 rings 46 0 0 0 0 0 0 0 1 3