59170017 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 16 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 18 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 26 26 17 18 8 9 6 7 14 10 23 24 17 19 8 27 28 12 13 29 30 10 31 32 33 34 15 16 17 15 35 16 36 37 38 39 40 41 19 20 22 21 42 25 26 25 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 3.5906 -4.9095 -2.7516 -6.941 3.0918 -3.5137 -1.4225 -4.0855 -5.4685 -6.3377 1.2056 -0.8361 -0.6951 -3.3703 0.478 0.619 2.5657 4.8721 4.4144 6.1874 7.0504 5.3072 -5.9856 -8.1376 6.618 8.4546 -2.9389 -4.3521 -3.2972 -4.6893 -4.6483 -6.0692 -5.7651 -7.1069 -1.3438 -1.1087 -3.4072 -2.8383 -4.4065 0.9155 1.1201 6.522 4.9799 -5.1257 -6.4581 -5.6185 -8.8871 -7.9058 -8.6064 7.2945 9.106 8.5216 8.831 -0.753 -0.5108 -2.2467 2.486 0.3761 -2.3305 -1.775 -0.9674 0.7644 1.2062 -0.8398 -1.3773 -1.7051 -2.6611 -0.9098 -1.2375 -0.3561 0.1245 0.6598 0.3246 1.0825 1.4219 3.5816 2.7062 1.6249 1.3114 -2.7601 -3.0251 -0.2311 -1.0577 1.4694 0.699 1.2077 0.4331 -1.4107 -1.9978 -1.8349 -3.5104 -2.9844 -0.6092 -1.183 -0.1025 1.8499 3.505 4.5449 3.6165 1.9313 2.7021 3.6643 2.2124 0.5197 1.3223 2.2777 -1.3415 0.4302 -0.0857 -0.1603 0.923 1.1443 -0.0717 1.4954 0.7137 -0.4513 -0.0449 1.1298 -1.2599 -1.3292 1.1432 -1.2463 -0.0309 -0.5926 0.6153 -1.0415 -0.2461 1.3999 -0.3708 -0.9831 0.9591 -0.6981 1.9722 1.0019 1.6823 2.4061 0.8859 1.6296 -1.3883 -0.5853 2.0872 -2.2199 -2.0482 -1.7719 -1.1779 2.0922 -2.208 -1.9826 2.3432 0.3012 -0.1456 -1.4031 -0.7869 -2.0543 -0.7324 1.5752 -0.3148 -1.7914 -0.3453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0386DCE100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.6449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18265324019476659096 10533779 1 18189325772452237829 10554248 39 17417539012139022278 11181472 205 18259989258981141660 11756154 5 8574424310218005025 12236239 1 14057261148602196034 12717326 120 11239699856837584732 12988421 55 17385998430976414195 13257819 101 18272370850214304015 13530399 1 17822865294460905636 13673619 4 9439395831607937291 13782708 43 9367355825191762566 13878862 14 16630519675057842000 13947920 24 18271247127972334513 14359421 15 12103550958895201301 14647877 103 18260553320160182229 14767858 380 15410897349037975431 14904525 67 18265052621169523772 14919807 6 18339656542634504028 14951699 99 18187081724346470369 15142383 8 18412826894116484872 15183329 4 16056880221381052772 15238133 3 18041288746188501812 15510800 12 10087631624814838101 15803439 3 17203035306541829047 16120349 189 18335411319744723277 19438510 23 18261112920903860529 20511986 3 17417806292813438486 21033648 29 18200300143894370296 21054139 6 12175628369072494212 21150785 3 12967132726855069434 21424621 283 18334013882650855123 21756936 100 18259987098196146219 21781055 127 17313678070981605702 22288116 15 14261352483426551181 23522609 53 16516552008645429230 23559900 14 16200155456310860394 23569914 2 17270272705163680240 23569943 247 10229554361357442780 2838139 119 18412822521254423005 393628 179 18337942421087449709 393628 194 18409168771655755165 4073 2 17914619608528526158 437795 83 17846504695146067289 44249763 50 18130774702932373657 44802255 64 18130791179065848815 4938544 92 18333734650106067179 5104073 3 14057260031620282948 54039377 194 11743831487571306581 563151 97 18342448258318876975 5718773 13 8790586110564630161 5719381 82 11095880471781149293 58083652 198 14851888122711080399 59682541 35 11746940919370948028 6086070 43 17274813684070177314 6327066 14 18411415078110121261 636775 8 8790888510400259848 6376802 90 18271531974177093327 999808 66 11097852999682684257 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 518.1 23.67 3.16 1.44 0.2 1.38 0.06 25.53 -3.08 -7.91 -0.57 0.17 -0.36 2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1081.646 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 96 45 40 50 59 95 102 9 84 48 94 87 23 100 5 38 31 52 104 92 11 90 80 108 35 98 105 85 78 19 69 43 24 20 26 79 73 113 8 7 22 97 81 86 54 82 49 111 66 89 107 42 93 64 56 55 44 106 71 58 28 112 101 13 88 110 4 72 99 14 60 65 3 12 77 68 29 103 15 46 51 34 47 27 63 61 76 41 36 33 91 53 70 21 67 74 25 57 2 18 16 37 30 10 75 109 83 62 17 32 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 0.27 11 0.05 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.14 22 -0.15 23 0.27 24 0.27 25 -0.15 26 0.14 3 -0.84 35 0.15 36 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 50 0.15 6 0.37 7 0.1 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 5 1 5 17 18 19 rings 6 18 19 20 21 22 25 rings 6 7 11 12 13 15 16 rings 26 0 0 0 0 0 0 0 1 1