70610618 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 17 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 17 17 18 18 20 20 20 12 18 20 19 38 19 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 15 16 32 15 16 17 33 34 18 19 35 36 37 39 40 41 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 14 18 19 35 3 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 -1.174 4.821 4.7447 2.7756 -2.9444 -3.5416 -3.637 -5.0565 -5.1515 -5.7393 -1.438 -0.5732 -0.9235 1.3205 0.806 0.4557 2.7945 3.5457 3.4088 5.5064 -3.2079 -3.0865 -3.3225 -3.4248 -3.2491 -5.4576 -5.287 -5.3876 -5.6191 -5.6283 -6.8137 -1.574 1.4777 0.8396 2.9947 3.6802 2.9669 5.115 6.4775 5.6729 4.9439 0.4917 -1.3098 1.4606 2.3779 -0.0379 -1.4146 1.0767 -1.4306 1.0505 -0.3185 -0.0135 0.2176 -0.2305 0.0143 0.2315 -0.2168 0.0294 -1.0481 1.408 -2.3381 0.1464 -2.1878 -1.6911 0.9777 2.0565 -2.4023 -1.3155 1.309 1.8139 -0.5139 -0.3196 -0.413 0.4108 -0.3879 -0.1464 -0.7234 -1.9805 2.3502 -2.4913 -2.0487 -3.2756 -2.7542 0.3138 0.5109 -0.1325 -0.2737 0.0668 0.5298 -0.1309 0.3303 0.6599 -0.0896 -1.1595 1.1887 0.3273 -0.951 1.3972 0.5529 -0.2641 0.264 -0.3859 -1.3196 -0.5647 1.1056 1.6016 0.2241 0.1785 -1.1972 -0.7093 0.9623 1.7337 0.4445 2.0394 -1.7876 2.3993 1.6195 -1.3036 -0.2646 0.3274 0.0922 -1.4281 -0.3399 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04356EBA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.511 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16515686623810746480 10595046 47 18270963569466654921 10670039 82 15502654837509046006 11405975 8 18342178860224894379 12107183 9 17837214770693250667 12236239 1 17561080324344365248 12553582 1 16298105389055835383 12670546 56 18411416215807060105 13140716 1 16082224067554520041 13167823 11 18412543227936690355 13533116 47 18273496767322244570 13544592 145 18114185233070210706 13583140 156 17845931965129404907 13675066 3 17489298668674885434 13760787 19 17988923413572087271 13862211 1 16226042314697666867 14289901 80 18269555095023799915 14341114 176 18411705387170109865 14350574 20 18260267421957811662 15788980 27 17775564230327005903 15806764 133 17967802826337800236 15848702 151 18334856134126769708 15880784 105 18410015459542054243 16752209 62 15719379621081705484 16945 1 16153421761773543217 17834072 33 18412828001284409707 17844677 252 18412270519061947561 1813 80 16950282918510319701 18186145 218 18113890559437121888 18222031 100 16588025731812055647 19784866 240 18129952178568322750 20645477 70 18411982447358452402 21267235 1 17386017165539168667 21641784 216 14562812097279000223 23402539 116 18131346393893380349 23536379 177 18342740702092499635 23557571 272 17676476272481098356 23559900 14 18411980278014567034 23569914 2 17620699121399808289 23569943 247 17606113987892583171 3004659 81 18202287991944847578 314173 85 17022618684948405957 3286 77 18408324376177262516 4072396 5 16271929276788698047 4214541 1 18412545384268404569 465052 167 18272939297720966022 5104073 3 18201723967980558283 633830 44 18113614607767319891 7495541 125 17632293531874797779 77779 3 18412545435618030097 8272917 22 18272376364825646158 9971528 1 17967817166895776604 9981440 41 16744819646467443573 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395.85 12.39 1.76 1.42 0.24 0.06 -1 3.63 1.94 -1.97 -0.03 0.45 -0.24 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 810.032 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 26 54 5 46 43 44 55 21 3 41 56 38 51 42 47 15 9 23 28 50 16 30 52 14 53 49 48 40 39 34 22 24 20 33 31 35 12 37 25 45 27 32 18 19 13 7 11 36 8 2 6 17 29 10 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.18 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 18 0.28 19 0.66 2 -0.56 20 0.28 3 -0.65 32 0.15 33 0.15 34 0.15 38 0.5 4 -0.57 5 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings 20 1 0 1 0 0 0 0 1 1