54664482 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 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 28 15 49 14 17 23 8 10 14 12 13 23 17 26 47 9 12 29 11 15 30 11 13 31 17 32 33 34 20 16 35 36 18 19 37 21 38 39 22 40 41 24 42 22 43 44 45 46 25 25 48 50 27 51 52 28 53 54 55 56 57 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 5 9 12 29 1 1 9 8 15 11 30 2 1 10 5 13 11 31 2 1 11 9 10 17 32 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 -0.9211 -2.2582 2.9481 0.4607 -1.1341 0.3327 3.0228 -1.0099 0.1899 0.2223 0.9122 -0.6588 0.7267 -2.2694 -0.2804 -3.5694 2.396 -4.0451 -4.6634 1.541 -5.4433 -5.4381 0.7809 2.0388 1.7038 4.4488 5.1977 4.7689 -1.9123 0.8069 0.2426 0.7299 -1.5614 -0.3022 0.5715 -0.9892 -3.4883 -4.0675 -3.3861 -4.2976 -5.3323 1.8601 -6.1926 -5.6718 -4.9162 -6.4487 2.4699 2.7042 -1.2103 2.0766 4.8222 4.6078 6.2723 5.0408 3.7192 4.9033 5.3729 -1.9436 -0.2207 -0.6934 4.0413 -0.2122 1.9872 -1.175 -0.0176 -0.9196 -0.2255 -1.1773 1.4645 1.207 -0.2108 -2.2342 -0.2091 -0.9924 -1.6461 0.4704 1.7205 -1.729 -0.6777 3.3053 3.0625 3.8307 -1.0314 -2.3403 -3.4334 -0.2728 -0.404 -0.6022 -2.2123 2.0744 1.6606 -2.8926 -2.7581 0.3502 -1.8853 -2.3799 1.1802 1.0249 1.1414 -1.477 -2.7285 -1.0531 -0.3822 -1.4403 3.4332 -2.7905 4.8426 -0.2714 -0.6639 -2.16 -2.6931 -3.7075 -3.1125 -4.3327 3.5231 -2.1609 1.473 1.6318 -0.1463 0.5239 -0.8034 1.2923 1.6725 -0.6654 0.3261 1.4861 -0.5744 -0.929 2.2955 -0.184 0.4174 0.0581 -1.0093 -1.5108 -0.5451 -1.6401 0.699 -1.3877 -0.3469 -0.9892 -0.7689 -1.7374 1.8502 2.4178 -1.6939 0.003 1.3474 2.5044 2.4943 1.6452 0.7505 1.1268 -0.4216 -1.7578 -0.3384 -2.3704 0.2149 -0.9262 -2.5278 -1.9362 -1.6131 -2.1594 3.9034 -0.2415 -0.2943 -2.0085 -0.8877 0.2573 -1.5937 -2.7753 -1.5802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421D2200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.9365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18191838259805500210 11045515 52 18336270024671098092 11115154 58 18271524200618096057 11578080 2 17389131093304872837 11763715 3 17345496846013647922 11961588 58 16081377400925779342 12788726 201 18048032969644553515 13004483 165 18130217147821977302 13009979 54 17775294841688914497 131258 43 17987818387965770654 13149001 5 18113904904696748242 13590594 115 18339371751527114233 13911987 19 18189919602993060174 14068700 675 17172054272531945930 14955137 171 18343860013509136127 15219462 58 17762376834198473513 15775530 1 17754194281196090090 17492 54 16515691013288577774 17909252 39 18271810193467281449 1813 80 18272360954240382126 18915476 22 18049740799134207314 20600515 1 18188755202830135600 20642791 239 17096111142066607726 20775438 99 18050271867530514815 21033648 29 16987410072422890403 21120745 212 18127419938748760476 22149856 69 17458630065127222899 22393880 68 17895463822132863935 23419403 2 17899444117900459659 23559900 14 18271511075419351999 3380486 77 17775017807307812271 497634 4 16845015581616807190 56616090 284 18261398776378616398 57527295 17 18196396876893319549 70251023 43 18411415125233643359 7399639 24 17986936489641607350 7471813 234 18273216399888063365 9981440 41 17476627054562638088 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 537.81 9.09 4.17 2.26 5 3.95 -1.39 -9.12 6.61 -4.87 -0.32 0.28 -0.95 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1148.378 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 13 2 7 5 14 4 10 16 11 15 12 8 3 9 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 23 0.62 24 -0.15 25 -0.14 26 0.3 3 -0.57 4 -0.57 42 0.15 47 0.37 48 0.15 49 0.4 5 -0.66 50 0.15 6 -0.47 7 -0.73 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 16 18 19 21 22 rings 6 6 13 20 23 24 25 rings 8 5 6 8 9 10 11 12 13 rings 28 4 4 0 0 0 0 0 1 2