56951837 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 8 8 7 7 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 11 12 5 6 30 7 18 34 9 13 29 7 11 12 10 11 14 16 17 12 15 31 32 33 19 35 20 36 21 37 22 38 24 25 20 39 40 23 41 23 42 43 26 44 27 45 28 46 28 47 48 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 3 9 13 29 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 2.3328 1.9183 -0.1534 -0.3782 -1.0457 0.9045 0.8 3.4327 -2.4557 3.3246 2.2329 2.009 -0.9367 4.6905 4.4739 -2.896 -3.3147 -1.2425 5.8336 5.7254 -4.1955 -4.6141 -5.0544 -2.4087 -0.9395 -3.2717 -1.8024 -2.9686 -0.736 -0.0093 -1.2373 0.0931 -1.5806 -0.4878 4.8013 4.416 -2.2583 -2.9842 6.8081 6.6156 -4.5395 -5.2828 -6.066 -2.657 -0.0404 -4.1803 -1.5669 -3.6409 2.482 -2.1652 1.7121 -0.8096 2.2571 0.9011 -0.2712 0.6145 1.7609 -0.5972 1.4156 -1.095 3.7804 1.0779 -1.3507 1.507 1.5574 -1.6731 0.3257 -0.8872 1.0495 1.1 0.846 -2.1212 -2.0872 -2.9833 -2.9493 -3.3972 1.9292 2.2876 4.1969 4.101 4.2268 -0.8049 2.0209 -2.3 1.6697 1.7518 0.6862 -1.4725 0.8539 0.9408 0.4895 -1.806 -1.759 -3.3312 -3.2716 -4.068 1.1975 -1.3951 0.4627 -0.9459 -0.5236 0.1509 -0.5031 0.3069 -0.2855 -0.3685 0.5986 -0.8018 -0.5107 0.7138 -0.6397 1.0134 -1.3654 -0.2686 0.4425 -0.2335 1.2326 -1.1464 0.1526 -0.8891 1.0284 -0.2126 1.705 1.0844 -1.5257 1.2895 0.4579 -0.7041 -1.2763 -1.9557 1.2427 -1.1656 1.8776 -2.3821 0.7586 -0.4446 2.244 -1.9872 0.323 -1.8993 1.5426 -0.6954 2.715 1.6114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0365041D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.9559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18051707555418634710 10675989 125 16892003013203584253 108634 29 18341056207598352590 10906281 52 18129677317514180964 1100329 8 18335142024757570229 11135609 12 18189339142061839977 12035758 1 18338250309858803785 12293681 25 17986414225080126926 12422481 6 18195269908388927163 12633257 1 18410848841974040136 12788726 201 18267859493617754944 13140716 1 18340488975362284712 13402501 40 18413671300838080061 14787075 74 18272365313505781700 14790565 3 17474111376686257272 14866123 147 18334852775711018074 15209289 33 18201721687437501193 15361156 5 18341898511051893980 17349148 13 17988359261296777056 17627616 140 18042957680164803275 19591789 44 18049161060027135634 21033648 144 18341882018130102748 21033648 29 18189881059281617445 21236236 1 18412261774286960646 22182313 1 18060153037359042558 23559900 14 18341325669646618016 24893992 56 17752203041288390459 3052486 1 18187366562124448322 3380486 145 18269853019677924603 3383291 50 18122623843275500522 350125 39 18199188571661089584 392239 28 18339373989526049585 4015057 19 18059562611803834032 404807 14 15189412615607216023 469060 322 17312820507367006007 5104073 3 18341323479566251408 56638632 10 16194791097359774777 70251023 43 17764857383934023855 7226269 152 18335700516112464438 9709674 26 18340763853036613342 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 554.53 10.68 3.95 1.28 9.64 0.94 -0.1 -0.44 -0.33 -3.95 -0.51 -0.66 0.28 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1226.654 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 14 33 16 54 4 52 40 41 39 31 42 26 13 2 48 53 10 55 35 27 7 44 12 51 18 38 43 8 36 29 37 25 49 57 17 50 56 28 34 45 24 11 3 46 6 9 21 20 23 5 32 47 22 30 15 58 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 10 0.09 11 0.47 12 0.47 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.87 30 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.51 6 0.11 7 0.11 8 0.09 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 18 24 25 26 27 28 rings 6 6 7 8 10 11 12 rings 6 8 10 14 15 19 20 rings 6 9 16 17 21 22 23 rings 28 1 1 0 0 0 0 0 1 22