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15 16 18 48 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 0.7274 -0.3875 -2.9593 1.8774 -0.6339 2.9325 3.4001 4.1025 4.1995 4.9007 5.3646 -0.1452 0.855 1.3416 0.0288 1.0491 -1.2736 2.3487 -1.8718 2.1478 -1.9371 -1.6486 1.7517 2.6986 -3.0879 -2.9757 -2.6873 -3.3508 -1.5533 2.8184 -4.3575 -4.4615 -5.0535 -4.1598 2.5128 4.0308 2.5402 3.7436 4.7758 4.5826 3.5458 4.286 5.7704 5.8723 6.1001 1.9155 0.3947 1.8436 0.1135 0.8793 1.9454 3.2733 -1.8866 -1.9048 2.3258 3.0872 -1.1713 1.5921 0.8051 1.8349 3.467 3.0934 -3.4977 -2.9727 -1.5784 -0.5563 -2.2414 3.772 2.5153 2.9772 -4.7353 -5.4217 -4.4842 -4.3422 -6.0777 -4.2188 1.2602 -2.9924 -1.9046 1.5752 -0.8405 2.4166 3.427 1.575 2.7708 0.9219 1.9483 0.2522 1.0633 -2.2452 -2.0683 -2.801 1.1118 -3.1388 -0.5487 -2.5362 0.7866 2.2456 -3.0828 -2.5844 -0.8802 1.5952 3.054 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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.1672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17910410397925913341 11007060 377 18268444597550844492 11421498 54 18269836574628150843 11578080 2 17917442969092774609 11763715 3 17466208752704305202 12156800 1 17126737093212828274 12592029 89 17896025689200183686 12608794 3 17757530977381002525 12633046 712 14476968873822861333 12788726 201 18053958525775980812 13140716 1 18199478653314139133 133893 2 18114732738210056302 13911987 19 17907307894336081381 15082195 135 17985819342360695431 15219462 58 17605292708809324385 15684970 41 17974010548550304402 17349148 13 17822860908386243693 17980427 23 18053642716808944315 23559900 14 17843124697248114375 3178227 256 17693666226971580471 35225 105 16664046099180322450 469060 322 18197235834947339865 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 672.13 9.23 5.18 3.03 0.24 0.14 2.44 5.42 1.68 2.55 1.68 2.29 -3.16 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1391.915 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.6 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 19 21 30 23 28 33 35 4 25 18 32 17 20 12 36 14 22 7 13 10 31 26 27 24 11 29 6 15 2 34 5 16 3 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 12 0.5 13 0.57 14 0.06 15 0.57 17 -0.14 19 0.48 2 -0.57 21 -0.14 22 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 31 -0.15 32 0.14 33 -0.15 34 -0.01 4 -0.73 46 0.37 5 -0.66 57 0.15 6 0.3 63 0.15 64 0.15 71 0.15 75 0.15 76 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 donor 5 14 16 18 20 23 hydrophobe 5 3 25 31 33 34 rings 6 17 21 22 26 27 28 rings 6 6 7 8 9 10 11 rings 34 2 2 0 0 0 0 0 1 2