21792056 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 8 8 8 8 8 8 8 7 7 7 7 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 4 -1 5 -1 10 1 11 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 12 13 13 13 14 14 14 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 15 16 19 10 11 10 11 15 19 34 16 19 35 28 29 13 14 15 16 17 30 31 18 32 33 20 22 21 23 24 36 25 37 26 38 27 39 28 40 29 41 28 42 29 43 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 1.6031 -0.5788 1.0205 -6.2035 5.5266 -5.8827 6.4449 1.2237 0.1332 -5.5948 5.4384 -0.0234 -1.3799 0.3 1.0253 -0.1659 -2.4886 1.6495 0.7929 -3.1802 1.7719 -2.8266 2.7826 -4.2097 3.0272 -3.8561 4.038 -4.5476 4.1602 -1.3483 -1.613 0.2721 -0.4177 1.8126 -0.0822 -2.9408 0.9057 -2.3068 2.7166 -4.7285 3.0834 -4.0935 4.8966 -2.0421 -0.0443 -4.3359 1.6814 2.6906 2.8767 1.7592 -3.2201 -2.2225 1.9041 2.0353 -1.1408 -1.613 0.2489 -2.1419 -1.0516 -0.6895 0.7193 -3.3363 -0.9178 1.4504 0.3981 0.4245 -0.0588 1.8868 1.2573 0.861 1.0288 1.5921 -1.6875 -2.6305 0.2447 1.0156 -3.971 -2.238 -1.7691 1.7397 0.5826 -0.0721 -0.2694 2.4634 2.0928 0.6277 -2.1657 1.481 1.7655 1.4846 1.6217 -0.3286 -0.1413 -0.2342 1.5872 0.4102 0.5553 -0.6093 -1.1625 -1.1771 -1.0836 0.9068 -0.75 -0.7229 1.0819 0.4396 0.4587 -1.5553 -1.4811 0.8239 0.8821 -1.1712 -1.0578 0.0184 0.1237 -2.2585 -0.8185 -2.2755 -0.8653 -0.5836 2.5802 1.0713 1.0437 -2.4918 -2.4427 1.7556 1.8019 -1.8248 -1.6823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C853800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.3552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.255 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18126280832092588293 10382601 240 18337104566833749229 10692045 39 18336816525585655946 10764073 3 16229105416690841162 10906281 52 18199477730619590748 11578080 2 18263379044196334995 11954058 11 10881410837083042649 12293681 160 17346885554331159306 12403259 415 18271821167103545516 12422481 6 17533190047785236256 12623949 98 13334730198638193672 12788726 201 17467360353584254526 13540713 5 18198881679368881479 13544653 18 10665219345880623501 13878862 14 18046328749004322661 14068700 675 13468746273586280332 14178342 30 17968388939376960583 14251764 30 10809331240065223072 14466204 15 18408600383323742021 14713325 29 18055350498716776935 14739800 52 18340762638030867585 14955137 171 11746935390819453830 15163728 17 18261407662158971788 15420108 30 18411971468915791367 15664445 248 17840314311068333574 17913733 40 18335433348141341867 17980427 26 18337097982628584838 1813 80 17411343122393704975 18222031 100 10015867569947145764 19784866 34 18343581849967846303 200 152 14117251614877252620 20832881 197 18269563749963559478 21033648 29 18337676420618852372 21120745 212 16969429513787530646 21424621 283 18411698820249919656 22122407 14 17910975551978974785 23559900 14 16807587059014049623 25222932 49 12976752380067509649 2838139 119 17846213397162288692 3380486 145 16687659365285452262 3411729 13 18338516344037720583 376196 1 17988074603838931876 469060 322 15393422093789364712 5104073 3 18190755137730844137 5385378 56 18334860467717155537 5895379 119 16911729432652184473 59124914 9 18272650160095370272 633830 44 18342454871897820148 7226269 152 18272649099692174440 79837 15 18115309028216562939 9981440 41 18260832626563257915 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 535.8 11.78 3.8 1.7 2.4 3.27 -0.04 -15.54 2.63 -1.43 1.62 -0.24 0.57 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1177.518 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 284.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 13 16 10 17 6 3 12 11 7 15 8 4 5 9 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.91 11 0.91 12 0.12 13 0.14 14 0.14 15 0.57 16 0.57 17 -0.14 18 -0.14 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.13 29 0.13 3 -0.57 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.52 6 -0.52 7 -0.52 8 -0.49 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 17 20 22 24 26 28 rings 6 18 21 23 25 27 29 rings 6 8 9 12 15 16 19 rings 29 0 0 0 0 0 0 0 1 5