1067699 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 47 48 49 50 16 16 8 8 8 8 7 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 12 17 19 9 13 18 20 18 22 17 19 39 19 22 42 10 14 15 11 29 30 12 16 13 31 32 33 34 35 36 37 38 17 18 21 40 41 43 44 45 23 24 25 26 46 27 47 28 48 28 49 50 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 47 48 49 50 -1.8179 0.8295 -5.6953 -0.3223 -2.1135 2.6444 0.3409 2.5863 -5.763 -4.5034 -3.2669 -3.3444 -4.6158 -5.9529 -7.0032 -1.9172 -1.0257 -1.4937 1.216 0.1562 1.4424 3.2141 4.6986 5.3858 5.3447 6.7803 6.7393 7.457 -4.5694 -4.4415 -4.5687 -4.8414 -6.1421 -6.7958 -5.0755 -7.9094 -7.1292 -6.938 0.7707 -0.5967 0.3407 3.1777 1.2786 2.2022 1.8323 4.8734 4.8291 7.3394 7.2671 8.5428 2.1464 2.8432 1.3059 -2.0166 -2.724 -0.6738 0.6506 1.2399 0.0341 -0.807 0.0264 1.4024 2.1763 0.2206 -0.6758 -0.4241 0.6269 -1.8017 1.5345 -3.365 -3.3968 0.2026 0.2252 -0.9623 1.4329 -0.9413 1.4538 0.2667 -1.1807 -1.677 2.9792 2.6252 -0.7367 0.8908 0.6701 -0.0923 -1.6732 -0.7768 -0.2276 -3.9965 -3.7309 1.8703 -3.0078 -2.7612 -4.4159 -1.9116 2.3844 -1.8656 2.3954 0.2834 -0.1914 1.5661 -0.6966 0.5208 -0.7229 -0.9184 -0.075 0.4332 -0.0146 -0.347 -0.2647 -0.2765 -0.3131 1.4993 -0.5747 -0.193 -0.1474 -0.1728 0.586 0.581 1.3787 -0.2752 -0.2516 -0.3983 -0.0844 -0.3764 -0.0627 -0.2086 -1.3775 0.3168 -1.0557 0.6596 1.9969 1.7029 1.975 -0.3744 -0.1406 -1.6643 -0.3532 1.0652 -0.435 0.9663 2.3891 0.9138 1.4511 -0.5241 -0.0091 -0.4891 0.0583 -0.1937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00104AB300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18047187454415272285 10835480 77 18271239543250181648 10906281 52 17988100957700601372 11007060 377 18342460365271949969 11524674 6 16774077392703588295 11578080 2 17242717694694765455 11646440 116 18202852049514476752 12236239 1 17603584114747478140 12516196 113 17846778516422198280 12788726 201 17916865695207182496 12838862 33 18336809957741753484 13402501 40 18343021094885293964 13685833 64 18272371979506067052 14028597 1 17987812812639232819 14251764 18 18131635603357280325 14394314 77 18339929207969444201 14617045 38 18408886230539632770 14790565 3 18409732841766893505 14866123 147 18338236080464204027 14931854 50 18340768156952618420 15183329 4 18412543202150646530 15351339 4 18338511924695988106 15849732 13 17821729450564379804 15927050 60 18408600379013424970 18608769 82 18337112371190798187 18681886 176 18260824933929138105 19319366 153 18261387832701862634 20465049 17 18409166627479669394 21267235 1 18410856599249485245 21360443 120 18041000614398182338 21521721 280 18409736179151388976 23522609 53 17985576504562795417 23559900 14 18129371769003391264 249057 3 18260270785281292692 3004659 81 18408323272935208620 3178227 256 18336841852685878241 335352 9 18341894125257242845 3383291 50 18412544331532445067 350125 39 18411135827568247725 4073 2 18188212126175591858 4258327 124 17677916680717865196 5104073 3 18044102255147864593 5265222 85 18262524813803157252 5283173 99 18411980239792975360 59755656 215 18408603634597764799 59755656 520 18335697264785915631 6138700 20 18412263913096083207 7226269 152 18273217482172303736 999808 66 18260558844041636337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 18.17 3.19 1 11.6 1.91 -0.35 -2.85 2.95 -0.02 -1.1 -0.38 0 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.853 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 34 29 21 2 14 17 31 25 35 11 26 38 20 7 9 19 24 5 27 12 28 37 30 10 3 33 23 39 4 16 8 15 36 22 32 13 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 39 0.37 4 -0.43 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 23 24 25 26 27 28 rings 6 3 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 11