64542686 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 11 11 12 12 12 13 14 15 16 16 17 17 17 18 18 19 20 20 20 10 15 11 17 13 18 6 12 22 7 10 7 9 21 15 10 14 16 23 24 25 13 14 20 26 27 19 28 29 19 30 18 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 9 21 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 -1.2595 3.0954 4.8946 -4.107 -1.5286 -3.9476 -2.7892 0.78 -3.8976 -0.6446 2.6613 -4.7383 3.5339 1.2829 -2.8445 1.6527 4.4912 5.2714 3.0306 -4.9369 -4.8621 -4.6919 -3.0442 -4.813 -3.7956 -5.7188 -4.1265 0.6158 -3.709 1.3269 4.8155 4.6315 6.3444 5.0979 3.7039 -5.4084 -5.5817 -3.9799 -2.4771 1.9691 -0.2298 1.3139 -0.23 -0.0189 -0.7694 -0.8182 0.1933 -1.0445 0.6855 1.1831 -0.3821 0.4704 -1.9823 -1.8887 2.0176 1.1402 -1.6724 2.5402 -0.6045 1.9037 0.8167 0.6731 -0.7677 0.7 0.5713 1.3145 -2.5847 -2.9179 3.0592 1.7021 1.2166 1.4291 -2.5107 2.4228 3.1831 3.0529 0.7701 -0.2969 0.1911 -0.213 -0.4792 -0.8372 -0.3132 0.0745 -2.3672 0.053 -0.0926 1.0839 0.1328 -0.1068 0.3407 0.2724 -0.6048 0.3547 0.3003 1.7373 -0.6646 -0.8051 -2.6587 -2.7314 -2.884 0.9934 1.7567 -0.2673 0.5818 0.3881 -0.5167 -1.6461 0.1528 1.3987 0.4576 2.7184 1.1285 1.882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D8D7DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.5302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 17967802877808647191 10608611 8 18188203316322227678 11089746 13 17917419956821298736 11405975 8 18260827103256660730 12107183 9 18123187900870827555 12390115 104 18263379112277358174 12633257 1 18187916266593823018 12644460 14 17895467042994033970 12788726 201 17488472883760842593 13675066 3 16732980894920948207 14251764 38 17916012654451790328 14848178 96 18337101380095226420 15081414 286 18260833674725370308 15163728 17 17131286644963771845 15188451 53 13407080340220692337 15196674 1 18261953054840052662 15475509 8 17696771964587695918 1601671 61 18261109703841655532 17357779 13 12967124987102579731 18186145 218 18334292028964692111 19433438 15 17846492600290645359 20645477 56 17894345579524754631 20645477 70 18342738516350408558 21033648 144 18335410292308555844 21033648 29 17313376786834932917 21315759 148 14779548954975367056 21421861 104 17896028863676940282 21709351 56 18262791995144407974 21756936 100 18273217491458122377 21864079 5 18264483980278114893 22182937 141 18335426806906357491 23402539 116 17917989481873719484 23402655 69 18342455971894607782 23559900 14 18410006620837456138 268830 7 18337384942393900843 283562 15 18189614024713034347 335352 9 18334853905935918830 350125 39 18190746529957051315 3545911 37 18260827128635859766 4214541 1 18260826054931036886 4259306 186 11024106546893740777 474 4 18339361868822482195 5104073 3 18187642539917521602 543358 83 18411139104601602634 602551 16 15213317334135052457 633830 44 18270402685561568119 76465 3 8502368910786467987 9709674 26 18334859463033191098 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 11.89 2.6 1.25 1.49 0.08 -0.39 8.13 0.85 -0.75 0.92 -2.28 0.48 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 829.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 25 15 28 21 10 6 14 18 27 24 22 7 20 5 11 19 16 17 26 8 2 9 3 4 23 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.33 11 0.08 12 0.27 13 0.08 14 -0.15 15 -0.11 16 -0.15 17 0.28 18 0.28 19 -0.15 2 -0.36 22 0.36 28 0.15 29 0.15 3 -0.36 30 0.15 35 0.15 4 -0.9 5 -0.57 6 0.45 7 0.05 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 7 10 15 rings 6 2 3 11 13 17 18 rings 6 8 11 13 14 16 19 rings 20 1 0 1 0 0 0 0 1 1