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60 61 62 63 -7.5109 8.0273 -1.5883 -1.9977 0.1578 -1.4254 8.8219 -2.1525 -1.1676 -0.4745 -3.263 -0.641 -1.0445 -2.8048 -1.9982 -0.1273 1.4483 -3.4114 2.5066 0.9813 2.233 3.8709 -3.9637 -4.2367 -5.3413 -5.6143 4.9336 4.0983 -6.1666 6.2237 5.3883 6.451 7.7968 -8.0092 -2.6312 -1.3835 -1.92 -0.2592 -0.3019 0.4508 -3.8119 -3.9903 -0.2807 0.023 -3.6984 -2.2756 -2.4427 1.5405 0.8044 3.0647 -3.3421 -3.8225 -5.7044 -6.2521 4.7892 3.3063 6.999 5.5419 -9.0956 -7.6226 -7.8227 8.7231 9.7693 -0.8367 1.8439 1.8374 3.8609 -1.0869 -2.4505 -0.3061 2.9026 0.6965 2.2793 3.6389 3.6039 -0.5622 4.5374 -1.4162 -2.2379 -0.6185 -1.2664 -1.2972 -2.9616 -2.5176 -0.7992 -1.2557 -1.1328 -1.1116 -0.9887 -1.6974 0.5691 -0.9782 -1.2273 1.0394 0.1412 0.6313 -0.8333 2.4808 3.5939 0.4899 0.9215 1.5098 2.3632 4.2619 2.9081 4.4376 3.5802 4.9328 5.4144 2.9873 0.2749 -3.8609 -3.0693 -1.3771 -1.1372 -1.1155 -0.8844 -2.7706 1.3065 -1.9807 2.1103 -0.7106 0.0175 -1.7891 -1.3073 0.0101 0.4498 0.7907 0.2949 -1.79 -0.1066 -0.9027 0.7254 1.1266 1.111 -0.5533 0.373 -1.308 0.294 -0.7729 -0.2075 -0.8322 0.1286 -0.038 -0.3645 -1.3538 -1.1324 -0.1043 1.2429 -1.1545 1.4072 -0.9903 -0.0059 0.0425 0.2905 0.2395 0.288 0.3865 0.6392 1.7868 2.02 1.4931 1.8816 1.6812 -1.3161 0.0319 1.0908 -0.0067 -0.6918 -2.1807 -1.2705 -0.3799 -2.0684 0.7306 -1.9333 -1.5584 2.1268 -2.16 2.4292 -1.8638 -0.0954 -0.0563 0.3085 0.3917 1.7266 2.3582 2.2881 0.6189 0.9082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04137FC400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.8064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.014 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18125160437726891182 10165383 225 17775570857762711514 10369192 42 17060339630430952444 10930396 42 18264470940667396634 10940486 97 17986952058687293391 11578080 2 17915183416778464153 12107698 1 18186799197498586552 12741549 16 17749391495138520989 12788726 201 18261946367444007163 13540713 4 18054517906447769902 14028597 1 17530960250893641747 140371 6 18261970608171002927 14068700 686 18339646624764427614 14118638 360 18334854988299137546 14294032 229 18060412508754052334 14840074 17 18273216430121483839 15131766 46 14259631816797122082 15276724 80 18343576348273041358 15419008 145 18262787494556738936 18393751 57 18341050800250896478 18608769 82 18342736316888913184 19309040 13 16700057007133412785 19315958 150 17914345580903664545 19611394 137 18115879666055786987 20642791 13 18337680707064408865 20721686 146 16342876335167769489 21033648 144 18192706740272846260 21236236 1 18340767052771729832 21641784 216 18263383433542180893 21703447 108 18193279581193740491 22311459 1 18342455971921338678 24771293 8 18202290212664570147 249057 3 10952046762987455810 25019877 29 17775290481854439902 2747138 104 18337124426589004794 283562 15 18410570648505447611 350125 39 18272931639777972256 469060 322 18263379027000459289 5104073 3 18263640672377181522 550186 72 18411982429651692556 57527452 28 16008748030423215922 58260988 393 18187083918816315290 5969126 39 18409162203995780477 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.06 20.16 4.41 1.32 22.39 6.06 -0.05 -3.06 9.1 -3.94 -2 -1.51 0.15 1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 18 2 10 17 5 4 21 12 16 22 14 15 11 8 6 20 9 19 7 1 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.36 10 0.27 12 0.27 13 -0.33 14 0.27 15 0.17 16 0.14 17 -0.18 18 0.05 19 -0.03 2 -0.57 20 -0.11 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.81 30 -0.15 31 -0.15 32 0.09 33 0.54 34 0.28 4 -0.9 47 0.36 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 62 0.37 63 0.37 7 -0.8 8 0.27 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 7 donor 3 5 6 16 cation 5 5 6 13 15 16 rings 6 18 23 24 25 26 29 rings 6 22 27 28 30 31 32 rings 6 5 16 17 19 20 21 rings 7 3 4 8 10 11 12 14 rings 34 0 0 0 0 0 0 0 1 2