25237240 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 16 8 8 8 8 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 1 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 21 22 23 24 24 2 3 6 8 17 24 19 24 7 36 23 9 10 12 14 13 15 12 13 16 25 26 27 28 29 30 31 32 33 34 35 19 20 20 21 23 22 37 22 38 39 40 41 42 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 7 -1 6 23 18 40 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 -2.6925 -3.876 -2.3937 4.2571 5.7207 -1.3268 -0.0758 -2.788 -2.1159 -3.5355 -2.9388 -2.1914 -3.6108 -1.3062 -4.2685 -3.0196 3.7059 2.0653 4.5417 2.4591 2.9193 4.1769 0.7604 5.5333 -1.6729 -4.1951 -0.5866 -1.9553 -0.6904 -5.1756 -3.6246 -4.6113 -3.8689 -3.1418 -2.1046 -1.4468 1.8265 2.6107 4.8384 0.4956 5.6164 6.3275 1.8448 2.4699 1.9695 -0.7435 -0.8528 2.3211 1.6676 0.1217 -0.8089 -0.3067 -2.5965 -2.168 -1.6658 -0.3875 0.6607 -4.0497 -0.174 0.9478 -0.2365 0.4124 0.8842 0.2843 1.5778 -1.1718 -2.8989 -2.0066 0.4036 -0.1347 -1.227 1.0312 1.4705 0.1614 -4.5043 -4.2076 -4.5731 2.6602 0.4465 1.3017 0.2334 1.9822 -2.2575 -0.6885 0.6568 0.0987 2.0706 1.6437 -0.2678 -0.2425 0.1015 0.2706 1.0629 -0.8265 -0.3386 0.7584 -1.131 2.2458 -1.6977 -0.6641 0.5373 -0.7643 -0.5542 0.4644 -1.8793 -1.7786 -0.8921 1.126 1.3745 -1.9827 2.049 3.0905 2.5951 -1.2109 -2.0538 -2.6134 -0.1444 -1.7412 -0.3663 -1.2047 1.3444 -2.8349 -2.6359 -1.886 1.2518 1.7065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018116F800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18115852127116342498 11135926 11 16370448831238985242 11370993 144 15912505510011649124 11552529 35 18201722860005335994 12346177 29 18343306954817943793 12363563 72 18201443639543765733 12523318 42 18201146715770125514 12553582 1 18187658976625831500 12633257 1 18271257061577412345 13583140 156 16558747876247998148 14251764 30 17681563859450626915 14866123 147 18342180007946915907 14950920 106 13685758137490594742 15484559 13 14575424350774779006 17349148 13 18410012130551951028 20511986 3 18040983047575265768 20775438 99 16613044294301384407 20775530 9 17623576753850848895 23557571 272 17917713495659458867 23559900 14 18270104833563464424 23728640 28 18410865330501195441 3027735 51 18202004300781070703 339767 52 18335973234115355126 44062 13 18262513809965336063 46194498 28 14418997217959132694 469060 322 16558452193271851989 508706 21 18200607907759641574 5281201 14 13768222592316483156 559249 180 18188487973779799905 57527585 103 17751103429652130299 5924683 9 18341609326081209840 602551 16 18343866602511018958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.32 11.38 3.07 1.84 13.88 1.72 -0.28 3.84 1.47 -4.66 0.18 0.12 -0.18 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 29 35 21 31 15 18 28 26 17 1 7 6 24 39 22 38 25 19 33 34 10 40 27 13 4 11 36 14 23 12 9 2 30 20 5 8 37 32 41 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.45 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 0.14 16 0.14 17 0.08 18 0.09 19 0.08 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 0.56 25 0.15 26 0.15 3 -0.65 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.06 5 -0.36 6 -0.58 7 -0.43 8 -0.01 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 4 5 17 19 24 rings 6 17 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings 24 0 0 0 1 1 0 0 1 1