70680608 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 7 6 6 6 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 13 22 16 18 41 5 7 11 6 10 8 9 9 16 12 15 28 13 29 14 30 17 18 14 31 19 32 21 20 33 34 35 20 36 37 38 39 40 23 24 25 42 26 43 27 44 27 45 46 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 44 45 46 -2.2184 4.0127 -0.5219 1.719 0.883 1.6294 2.9816 1.0973 2.9523 -0.4813 1.2812 0.5572 -0.9074 -0.0052 1.1251 4.119 0.0449 0.5098 0.6127 0.0727 5.5392 -3.1826 -3.0813 -4.2685 -4.0658 -5.2529 -5.1516 3.7929 -1.1424 1.9813 -0.3837 1.5418 -0.3815 1.4648 0.2948 0.6339 -0.3267 5.8541 5.5561 6.2288 -0.5165 -2.2596 -4.3525 -3.9894 -6.0985 -5.9187 -2.2289 -2.9927 1.1397 -1.4884 -0.3942 0.7522 -1.0247 2.0794 0.3532 -0.6573 -2.8093 2.748 -1.9322 -3.0562 2.6992 -1.854 4.0366 2.1165 3.9879 4.6566 -1.3832 -1.5176 -1.3098 -0.9992 -0.5835 -0.273 -0.0652 1.0059 0.184 -3.619 -4.0674 2.1933 4.5713 1.6495 2.8584 4.4706 5.6597 -0.619 -0.981 -2.2306 0.7411 -1.7214 -1.1575 -0.4256 0.1307 0.4994 -1.0968 0.9032 2.1401 -0.1822 -0.3806 -0.2106 0.1105 -0.3389 0.0995 -0.6973 -0.2796 0.7597 -0.7918 -0.5775 -1.588 0.3775 0.609 2.1143 -1.7387 -0.6402 0.0303 -0.4404 0.9351 -1.1458 1.6054 -0.4759 0.8998 0.2959 -0.8781 -0.1286 -0.668 -2.456 1.4537 2.3768 2.8916 -2.7114 -0.7579 0.7452 -0.9862 0.0806 3.027 1.5152 -2.2175 2.6772 -1.0252 1.4216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436802000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.9556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18201720644841694763 10165383 225 17543655461404083165 10688039 33 18261956223982461910 10764073 3 17774144851501237984 10940486 97 17986386905141355686 11456790 92 18261398794169636587 11513181 2 16913697588857339253 12156800 1 17541340619823031737 12166972 35 18271519892686646911 12788726 201 18189046496065486474 13004483 165 18336818694058642130 13134695 92 18335421287535518503 13140716 1 18338513032718207540 13540713 4 17696743369233762622 13590594 115 18408885118317358197 13965767 371 17321516699070042757 14790565 3 17832145300831025116 14955137 171 18338813289439853758 151778 21 18121514706814943553 15238133 3 18261971643326654231 15276724 80 18342178835404793062 17980427 23 17489867167725962207 1813 80 18340217310190988334 18336668 15 18343585135665450225 20600515 1 18272375295236559718 20739085 24 18411143554008392630 21133410 38 16907499552040564481 21133410 90 17417513737032595185 21641784 216 18189634756440050916 21860390 5 18272657865535374599 23419403 2 17558515120350775840 23558518 356 17907570681351300558 23559900 14 18264478654756239583 283562 15 18265890264335199826 345986 75 17970608719729582450 4409770 3 18049426059456337292 469060 322 18264217915474984680 474 4 18267302217648349655 5048184 11 17762626492194871125 513202 73 17977113361916338850 5252454 2 17692833883525274545 5895379 119 15840733866538561009 6086070 43 18043505336219575191 79837 15 17329417355909227848 86090 222 15023087172845576417 9981440 41 17259326199409216795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.06 8.36 5.39 1.53 5.76 6.05 -0.43 -7.17 -1.24 -3.58 1.16 0.65 0.97 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1185.555 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 38 45 32 15 33 30 27 42 14 37 44 47 17 28 24 49 50 29 40 13 23 11 46 41 20 22 36 43 48 6 8 31 39 26 35 12 9 5 34 2 19 25 21 10 3 16 4 18 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.16 10 -0.11 11 -0.18 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 0.59 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.33 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.2 6 -0.05 7 -0.24 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 5 4 5 6 7 9 rings 6 22 23 24 25 26 27 rings 6 4 5 10 11 13 14 rings 6 8 12 15 17 19 20 rings 27 0 0 0 0 0 0 0 1 2