60193127 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 51 52 53 16 9 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 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 1 2 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 4 5 6 15 26 12 39 9 10 13 9 10 11 33 12 34 13 35 14 16 36 37 17 19 20 21 18 38 22 40 22 41 25 42 23 43 24 44 45 26 46 26 47 27 48 28 29 30 49 31 50 32 51 32 52 53 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 10 11 33 1 1 9 6 8 12 34 1 1 10 6 13 8 35 2 1 19 14 42 25 48 27 2 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 51 52 53 -3.1089 -6.2874 0.7885 -3.7928 -2.7633 -1.7041 -1.6829 0.3714 -0.4536 -0.8231 0.7933 -0.5257 -1.3004 2.1193 -4.0607 -0.1846 2.4675 0.1634 3.1728 -4.2786 -4.5949 1.4896 -5.0306 -5.347 3.9686 -5.5649 5.02 5.0144 6.0336 6.0228 7.0419 7.0365 1.2103 -0.2209 -0.7119 -1.1141 -0.9898 -1.23 0.7086 3.4959 -0.5982 3.2861 -3.8721 -4.4306 1.7606 -5.2 -5.762 3.8356 4.2349 6.0552 6.0162 7.8313 7.821 0.4759 1.6265 -2.5206 -0.558 1.7377 -0.1924 0.2635 -0.3198 -0.6319 0.5443 -1.4854 -2.0673 0.3884 -1.6497 0.8205 -2.3751 -2.7036 -3.4292 -0.7241 2.141 -0.2277 -3.5934 2.4131 0.0446 0.0106 1.3649 0.911 1.3954 1.2901 2.259 2.1536 2.6381 0.3366 0.0493 1.5978 -2.1258 -2.7554 -2.2809 -3.4351 -2.8524 -4.1208 -0.6957 2.9757 -1.2615 -4.4144 3.4409 -0.7712 -0.0685 1.1465 0.9219 2.6407 2.449 3.3113 -2.0186 2.81 -2.7774 -2.764 -2.636 -1.2982 2.1232 -0.7561 -2.0145 -0.3229 0.185 -2.4767 1.035 0.585 -0.5726 0.6296 1.4297 1.4743 0.1321 -0.1794 0.1768 1.8744 0.9633 1.3194 0.9448 1.7128 0.4984 -0.8096 1.3782 -1.2379 0.9501 -0.358 -1.0246 -2.8458 -0.6137 -3.3995 -1.7692 0.3539 -3.0982 1.7502 1.8226 -0.9482 -0.7427 -0.1147 2.5317 1.2706 1.9038 2.022 -1.5236 2.4011 -2.2548 1.635 -0.691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396796700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18130514114587455749 10721379 63 17274272626224499206 11135609 201 18335696191539729864 1200032 147 17845948341697234282 12390115 104 18261673778960534998 12895836 83 17632010940169608004 12895837 130 17986106547204183836 13583140 156 17826782638902911783 13690498 29 14332547008050200389 13782708 43 15213567950499871664 13828863 39 18411138030622206813 14114211 68 16128104334719549143 14347329 18 16199871661703020251 14840074 17 17988928834248615761 15052358 14 12895076197573430809 15131766 46 18340474613123859845 15183329 4 15698007331758140980 15188451 53 13045941321807792704 15219462 58 17901132753096637995 15324884 4 16517638145376449087 15419009 47 9438863654895115355 16126227 98 18116722996544828156 16994733 274 17775006795106701760 17913733 40 18187362112706998370 18393751 57 17749393701606901242 19309040 13 18341056328458512116 19319366 153 18410564064452549450 21033648 29 17023461932988848829 21458453 9 17532379848985678513 21756936 100 18341045324277642914 23536364 44 12463303453065715427 23559900 14 16228011368050982210 2838139 119 18130497609434416616 38570 142 17989215827914903384 392239 28 17749388204032898645 4173938 77 18266740358422475680 437795 70 13039192472249639603 437815 12 11455891360454900128 50009960 94 15576995198412149825 508180 173 17203331156552494168 5104073 3 17314504838288593825 56638632 10 18262235633117521668 57527293 21 18200314287353421043 59755656 520 18409165537207004362 7399639 24 17676484991280422615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.55 15.76 3.61 2.66 13.07 2.7 1.31 -18.47 -7.11 2.91 -0.97 -3.22 0.31 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 14 7 16 3 11 6 10 23 5 24 2 9 15 8 4 13 21 18 20 12 19 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 0.19 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 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 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings 32 3 3 0 1 1 0 0 1 1