68480607 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 9 9 8 8 8 7 7 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 16 17 17 17 18 20 20 21 22 22 23 23 23 24 24 25 25 21 26 11 35 15 20 14 10 12 14 12 19 18 19 19 23 36 11 27 28 17 29 13 16 18 15 16 30 31 32 33 34 21 22 24 25 37 38 39 40 26 41 26 42 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 11 3 10 17 29 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 39 40 41 42 4.1276 5.9664 -4.2295 2.0551 0.0907 -1.5597 -3.199 -2.584 -4.7878 -2.6154 -2.9297 -1.9205 -0.935 -0.2606 0.7608 0.4297 -1.9221 -1.3258 -3.4573 3.0274 4.0725 2.9753 -5.8251 5.0652 3.9678 5.0128 -3.5079 -2.3247 -2.9506 1.1579 -1.9171 -2.1913 -0.9098 -0.6219 -4.4184 -4.9909 2.1736 -5.9828 -6.7667 -5.5953 5.8786 3.9287 -1.2741 -0.3489 2.9803 0.4721 2.387 0.915 -0.6848 -2.9771 -2.2493 1.923 2.3936 -0.4098 -1.3866 1.2587 0.1677 -1.0748 3.4339 -2.658 -1.9572 0.2676 -0.6189 0.9459 -1.2659 -0.8273 0.7373 -0.1493 1.5061 2.7745 1.5627 -1.8791 4.3071 3.8018 3.023 -3.4841 3.2674 -3.204 1.6475 -0.8511 -1.7205 -0.4491 -1.5176 1.2667 -1.9443 2.3181 0.696 -1.4534 -1.4579 -0.731 0.0196 0.4201 0.7496 -0.7261 0.6899 -0.3363 -0.3303 -1.1104 -1.0854 -0.7149 1.1596 0.0585 0.3782 -0.5165 -0.7768 0.7014 0.7537 0.1808 1.659 1.3987 -1.2108 -1.3537 1.4022 -0.7021 0.4979 2.1559 1.2108 0.0932 1.6058 1.0209 0.9165 -0.2473 1.0772 1.4457 -0.0217 2.6065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0414EE5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341889642071281154 11646440 116 18340783636684991075 12236239 1 17095237025679625886 12403259 415 17846503616981875926 12422481 6 18195838256968189027 12596602 18 18040990769863323456 12633257 1 17844804978828055434 12788726 201 18191604118481611745 12892183 10 18342449332001788034 13004483 165 18264208178805294989 13140716 1 18049447234067554111 13383661 66 14708077477807644105 13583140 156 17561081367731313694 14081887 123 18341615901697245507 14178342 30 18337397041301046965 14420673 8 18048308952197752538 14705955 166 18130784559776947336 15042514 8 18260266308980799805 15131766 46 15482095206618919738 15295992 7 17703217430598354384 17349148 13 18260832639411418095 1813 80 16950000323006483406 20642791 105 18334011684297674773 21033648 29 17775276154407528762 21713013 43 11891338604325069752 22182313 1 18341343184438920735 23557571 272 18342753900368848742 23559900 14 18268443484673624518 23845131 108 17764600820031400529 244849 19 17416984836750746964 25147074 1 17968395523118636532 312423 11 17895202138074854668 3886686 26 17830442886978653250 392239 28 18202008711865484297 4340502 62 18197787596569217545 5104073 3 18337659863878356808 58807428 26 18189617129166435898 6004065 56 18057318608289519679 602551 16 18335135380722348418 90316 7 17895468142416315852 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.99 11.46 3.33 1.54 6.52 1.42 0.15 -3.47 5.78 -5.54 0.71 1.94 0.33 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 31 39 45 36 53 54 60 47 50 5 63 13 48 21 11 57 58 7 59 25 40 19 52 55 15 33 38 51 62 44 24 46 14 43 27 29 23 41 8 18 35 37 56 16 6 49 9 34 30 22 61 28 4 20 32 12 17 3 2 10 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.3 11 0.28 12 0.43 13 0.03 14 0.62 15 0.09 16 -0.18 18 0.16 19 0.72 2 -0.19 20 0.08 21 0.19 22 -0.15 23 0.37 24 -0.15 25 -0.15 26 0.19 3 -0.68 30 0.15 34 0.15 35 0.4 36 0.4 37 0.15 4 -0.16 41 0.15 42 0.15 5 -0.57 6 -0.48 7 -0.62 8 -0.62 9 -0.87 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 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 9 donor 4 7 8 9 19 cation 6 20 21 22 24 25 26 rings 6 6 12 13 14 15 16 rings 6 7 8 12 13 18 19 rings 26 1 0 1 0 0 0 0 1 5