4496 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 8 8 8 7 7 7 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 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 12 12 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 13 6 6 8 13 17 9 12 15 8 9 10 11 14 15 23 16 24 13 25 26 18 19 16 27 28 29 30 20 31 21 32 22 33 22 34 35 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 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 0.1409 3.3945 1.3851 1.2318 -1.2353 2.2706 0.4601 1.4441 -0.937 0.7489 2.6824 -0.1445 0.4024 -2.0726 1.9926 2.9545 1.9762 -1.9243 -3.2666 -2.9863 -4.3288 -4.1885 -0.0122 3.4818 -0.5372 0.6329 3.936 1.9971 2.9918 1.509 -1.0157 -3.3963 -2.8802 -5.2644 -5.0161 4.4382 -3.5155 -3.7753 2.4592 1.7529 -3.0578 0.1984 1.0533 0.651 -1.1566 0.4805 2.606 3.2546 -0.2 -1.6863 -0.8709 3.1115 -0.9898 -0.1936 -1.7854 -0.9893 -1.7851 -1.7868 1.0812 3.3897 2.0862 -1.2454 2.4722 3.3263 4.0603 -0.9893 0.411 -2.3994 -0.9905 -2.4034 0.0548 0.0736 0.9186 -0.514 1.1099 0.3932 0.2381 -0.3007 0.5087 0.483 -0.653 1.5319 0.2853 0.0492 0.1537 -0.4257 -1.5912 -1.0843 0.7597 -1.5142 0.3301 -0.8069 0.9387 -1.0799 2.1892 2.1027 -0.7057 -2.4795 -1.2444 -1.8714 -1.6792 1.653 -2.4038 0.8815 -1.1423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000119000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.9834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17615698770174984965 10165383 225 17396448442172423493 108634 29 16324834851513161750 1100329 8 18122342651939424768 11578080 2 17915437463778012081 12293681 160 17841172235070114208 12553582 1 18412824655595121999 12730499 353 17903079172742014307 13004483 165 18122051010284787003 13140716 1 17980757465366808515 13533116 47 18267862964764167647 13681431 1 18262220179771624402 13911987 19 18043553779044242380 14787075 74 17987512800784495872 15375462 189 18343026622677171379 16945 1 18334575801595496455 19591789 44 17545330030060439459 20291156 8 18341050713981980087 20775438 99 17545545363442483277 21452121 199 18337092493628166594 22112679 90 18270131088634617498 2255824 54 18195242445560556839 23419403 2 17250554055241149992 23598291 2 18129398119012367037 23728640 28 17257363051368024795 238 59 18051131698613033163 25 1 17978515565458352829 257057 1 18340199679059931600 3091708 16 9068238131771978241 34934 24 18341051817883170081 352729 6 17044575107141927265 458136 41 18046637973252515723 474 4 17907292509578453933 484989 97 17614853241443974138 6442390 28 17400086760593076699 6992083 37 17835536924423277440 7097593 13 18413672413799345959 7364860 26 18057319702761959025 81228 2 17831559995107779464 9981440 41 15759631968697075856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 5.94 4.87 1.22 7.73 2.41 -0.18 0.35 -2 -5.56 1.18 0.18 -0.39 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 -0.15 12 0.31 13 0.57 14 0.09 15 0.13 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 27 0.15 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.48 5 -0.7 6 0.91 7 0.09 8 0.12 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 acceptor 6 14 18 19 20 21 22 rings 6 7 8 10 11 15 16 rings 7 4 5 7 8 9 12 13 rings 22 0 0 0 0 0 0 0 1 1