21171 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 19 21 22 23 23 24 24 24 25 25 25 19 23 20 23 17 24 21 25 6 9 10 7 8 26 13 27 28 12 15 11 29 30 14 31 32 12 33 34 16 14 18 17 19 35 20 36 21 22 37 20 22 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 6 5 7 8 26 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 -5.0326 -6.1554 4.3515 5.8104 0.115 -0.5519 0.1443 -2.0623 -0.6245 1.5001 -1.9695 -2.74 1.6512 2.3018 -2.8099 -4.1285 3.702 2.41 -4.1743 -4.8151 4.4487 3.8033 -6.2862 4.6338 6.4782 -0.4131 -0.1734 -0.1519 -0.7676 -0.0727 1.9842 1.5111 -2.5527 -1.8169 -2.3405 -4.6494 1.9183 4.3787 -6.7134 -6.9732 5.3626 5.0648 3.724 6.2555 6.1865 7.5553 2.002 0.1023 -1.4371 0.8841 -1.3369 -0.1817 1.1019 -0.1361 -2.5812 -1.4692 -2.5033 -1.2663 1.0339 -0.2025 0.9961 -1.2357 -0.2479 2.2036 0.9873 -0.0958 0.9229 2.1472 1.4365 -1.838 0.714 -0.2563 1.9618 1.2983 -2.7659 -3.4371 -2.2692 -1.752 -3.3975 -2.4984 1.8637 -2.0878 3.1651 3.063 2.0832 1.4085 -1.1595 -2.8425 -1.8663 1.5497 -0.2316 0.6934 0.6187 -0.3476 0.2586 -0.0089 -0.2552 0.3937 -0.1233 0.1614 -0.029 0.2281 -0.7458 -0.3675 -0.075 0.0601 0.5353 -0.5797 0.0935 -0.2143 0.3243 -0.2232 -0.0354 -0.1922 0.184 1.5966 -1.2574 1.483 0.4785 -1.1628 1.0443 -0.4366 -0.3457 1.2886 -0.4946 -1.8325 0.9861 -1.0042 -0.3387 -0.2961 -0.591 1.0376 2.051 1.5686 2.2035 -1.9282 -1.7252 -1.0698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000052B300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334304150205991849 10411042 1 17761211012518795234 10595046 47 18339077223896000575 10763959 59 17676200260834930269 10906281 52 18336841835374178622 11315181 36 17203336649541280288 11578080 2 17344612971629658264 12107183 9 18194116313604310858 12236239 1 18408601448933911411 12788726 201 17988650653115922656 12838862 33 18339344327707066449 13140716 1 18409442618036383002 13533116 47 17775004536207039590 13583140 156 17968669309866081683 13785724 45 17834110849606480730 14251764 18 18335417975957575043 14790565 3 18411703162524821353 15183329 4 18413388730903379749 15196674 1 18411417336661720367 15250474 111 18340189886593266078 1577012 14 18412823573616206621 17349148 13 18060136548261921006 18681886 176 17988360481484246288 20511986 3 18341315778167850928 20715895 44 18196933275923490449 21033648 144 18261099829078618741 21033650 10 16772140014466347393 21133410 171 16975272752580596350 21267235 1 18339932635252580151 21421861 104 17895177884821886874 21703447 108 17339822476518567987 22393880 68 18199751504487123022 23402539 116 18202280333712281901 23559900 14 17988921232066493128 25147074 1 18337939169058260462 300161 21 18342453764175857520 3004659 81 18412265017482822926 335352 9 18411420601158580174 345986 75 17825646890873235408 34797466 226 16773517771265729648 34934 24 18409164454964507130 350125 39 18410009914359797845 3545911 37 18413392055144763221 3680242 22 18336826381770670274 4017518 198 17489592247577014422 4073 2 17968382363196098290 4214541 1 18340769333673560245 474 4 18186522141742425993 5104073 3 18335698372987289443 543358 83 18408603682480442010 59755656 215 18272660025988222636 59755656 520 17458343073924900987 6328613 192 18336273452524914412 7226269 152 17846785100469686073 9981440 41 17255116173603250329 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 14.65 2.51 0.87 1.21 0.61 0.07 -5.44 -0.75 -0.12 0.04 -0.65 0.2 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.471 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 6 4 7 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.56 24 0.28 25 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.81 6 0.41 7 0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 2 19 20 23 rings 6 13 14 17 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 8 12 15 16 19 20 rings 25 1 1 0 0 0 0 0 1 1