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0.5664 0.8697 0.9922 -1.6538 -1.9915 1.602 -2.3451 -1.1231 -1.3068 -0.4449 1.1232 -1.6862 -0.1093 -0.4458 -0.5208 0.7247 1.2818 -3.1666 -2.8879 0.3394 0.2137 0.9059 -3.537 2.5733 -0.0189 1.1492 -0.144 1.6034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18126563659334488188 10074138 170 18265594529570714346 10319926 262 18270666564732682402 10411042 1 18268146642404733047 10675989 125 17542240389549415109 1100329 8 18409449194132193465 11115154 58 17838575111875768951 11456790 92 18188497999431695875 11578080 2 17346329162967320042 11763715 3 17912061044606207830 12293681 160 17181688558080687164 12788726 201 18264784309607451566 13004483 165 18268704098662056774 13134695 92 18051130599323211711 13140716 1 18339363075513074441 13540713 4 17916590830739223078 13540713 5 18114759199925918004 13692114 37 18271246002843603601 13757389 114 18194137226291055860 13782708 43 17846504704063134078 13955234 65 16972244263617440729 14028597 1 18040424482747044539 140371 6 18334576875691683738 14068700 675 17968924422782539066 14150022 121 18339063987461318832 14178342 30 18336825304150934742 14400156 260 18194425474620894689 14705955 166 18270945921688655858 15081414 286 17333962109918548773 15338160 23 18340757213877400472 15420108 30 17903071140694027033 15927050 60 18051413967922018343 15968369 153 18058152003194931120 18681886 176 17757587086649109124 19301679 30 18410856564147020370 20642791 13 18409726244982002410 21033648 29 18052531072431820592 2132832 1 18188488089933723942 21344244 78 18193827374259594546 22149856 69 17620223952789654537 23558518 356 18264498299414613655 23559900 14 17025424762876569454 23845131 108 17980473465023434081 23929065 36 18342161268049321497 244849 19 16701478774710149540 25147074 1 18114190769504205292 266924 1 18042980941939111436 345986 75 18043224990059699594 3552219 110 18114185301958154822 376196 1 17555165853118380045 4058900 60 17695632849018907312 563151 97 17834098759537163325 57527295 17 17684372037511438451 6004065 56 17979340186411015999 6086070 43 17908135826597441503 653340 110 18341047428279192915 7226269 152 18336817650540156271 79837 15 18267307521758854697 9658208 31 18054521205251210622 9777508 108 18269834216205432035 9896288 288 18339634560728885554 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 11.09 6.27 1.78 12.61 6.39 -0.42 -6.1 4.84 -13.8 1.83 2.46 0.19 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 16 20 15 3 12 5 24 21 23 22 6 17 28 8 13 2 10 11 7 4 26 27 25 14 19 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 -0.1 15 -0.33 16 0.45 17 0.63 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.45 23 0.28 24 -0.15 25 -0.15 26 0.2 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 38 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.27 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 26 29 30 rings 5 7 13 15 20 21 rings 6 20 21 24 25 27 28 rings 6 6 9 12 13 15 16 rings 31 1 1 0 0 0 0 0 1 1