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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 2.1317 3.2718 -6.3309 -0.7105 1.3595 -1.7021 5.689 -0.5986 -0.4238 -1.3762 0.6865 -1.4146 -1.6535 -0.7891 0.6324 -0.9668 -2.7377 -1.9016 0.1261 -2.8965 -0.9573 0.3439 0.7584 2.6489 -3.8249 -1.4484 -4.0901 3.2901 -5.0233 -5.1535 4.6427 4.757 -6.4021 6.0272 6.908 7.1284 0.5794 -1.1386 -2.4677 -1.1356 0.4504 1.3543 -2.0935 -2.4952 1.0742 -0.5346 -2.5682 -2.5247 -0.2082 1.0491 -1.3875 -0.7633 1.1711 0.5991 0.3335 0.2588 -3.7527 -1.8237 -0.382 -1.963 -4.1381 3.4 2.6607 -5.8567 2.1921 3.8919 -6.2829 -5.698 -7.4078 6.1586 7.7335 8.1277 3.3527 -0.3831 2.2356 -2.6735 0.9183 2.7758 1.6031 -0.5598 -1.6861 -1.6285 -0.1118 0.6595 -3.6795 1.8801 2.2037 -4.7313 0.7841 -5.8538 -5.4909 2.1354 -6.9732 -6.7464 3.1056 0.6598 -0.087 4.1754 2.6529 1.7374 0.4183 1.7692 1.3032 0.6299 3.6291 0.2391 1.2075 0.5294 -1.7732 -1.656 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2019.06.18 66.158 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18266198187493958282 10985338 8 17679841739940185545 11445158 3 17752747053522415662 12660671 118 17462551815489127843 12977781 61 17841422936980130288 13540713 5 17624972734713887713 13690498 29 17975995455133024782 13911987 19 18335137566718784173 14114211 68 18264213496212736357 14444916 359 18339940263721016475 15064981 113 17969509212992502764 15131766 46 14925090326029017780 15297060 5 18410578357871913521 15444296 8 17907587169756793110 15530120 55 17681863992044054428 15773216 30 18194118513487604239 15775530 1 17765715006781633792 15803439 3 18335128778788221431 15968369 26 18192131717271889459 16090146 7 18269293329621057201 17980427 23 11026386938753940393 19319366 153 18269263565439277783 19958102 18 18338529530210000340 20775438 99 17768781480470919391 21344244 181 18341621399144666663 21716022 299 17764587616789391479 22849339 104 18339094786275970926 23559900 14 17548108067327859905 24180151 248 17684090176177654125 24771750 20 18192149300715083767 25019877 29 18261679190234285013 255183 451 17405970874879236767 3103668 31 18192428800133711671 3383291 50 18340212976231084080 4015057 19 17489592307205188160 4017518 198 18335990770656956862 4280585 95 17835802272415483362 4394409 98 18261119551600734004 45266715 3 18197224659337025822 5223283 242 17329989608826265847 5265222 85 18335423490991554229 6376802 90 18197488743864618888 6898599 12 18189626093354137188 70251023 43 17402055994244653282 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 703.33 12.95 9.31 1.82 14.52 25.38 -0.07 -15.74 11.09 -8.15 1.6 1.02 -0.94 2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1533.649 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 40 48 23 22 76 93 50 95 44 107 2 81 72 62 77 88 105 9 106 57 17 39 16 19 12 21 30 99 10 29 5 80 54 27 89 79 73 63 59 26 61 78 70 91 31 47 108 102 85 14 28 51 109 33 68 100 42 64 53 69 94 55 66 13 97 25 6 96 36 45 58 41 32 65 56 8 86 90 43 52 35 84 37 104 74 87 15 38 83 18 34 75 82 98 49 20 60 7 4 101 24 103 71 11 67 3 92 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.21 11 0.3 12 -0.16 13 0.27 14 -0.33 15 0.48 2 -0.57 20 -0.15 23 0.28 24 0.57 25 -0.15 26 0.26 27 -0.15 28 0.2 29 -0.15 3 -0.36 30 0.08 31 0.17 32 -0.15 33 0.28 34 -0.15 35 0.16 36 -0.15 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 64 0.15 65 0.4 66 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 16 18 19 21 22 rings 5 6 12 14 17 20 rings 6 17 20 25 27 29 30 rings 6 5 8 11 12 14 15 rings 6 7 31 32 34 35 36 rings 36 1 1 0 0 0 0 0 1 3