51361435 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 8 8 8 8 8 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 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 23 23 23 25 25 10 49 15 50 18 24 53 24 7 9 15 19 8 14 26 10 11 18 12 13 27 12 28 16 29 30 31 32 20 23 24 17 33 34 21 35 17 22 36 37 38 22 39 40 41 21 42 43 44 45 25 46 47 48 51 52 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 7 9 15 19 1 1 7 6 8 14 26 3 1 8 7 10 11 18 1 1 9 6 12 13 27 3 1 10 1 12 8 28 2 1 13 9 23 20 24 2 1 15 2 21 6 35 2 1 16 11 17 22 36 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 51 52 53 1.3975 -1.0922 2.1933 -4.4403 -3.3596 -0.6978 0.8806 1.6152 -1.1898 0.7143 2.7458 -0.5667 -2.7291 1.6125 -1.3337 3.7358 3.1446 2.5028 -1.0993 -3.2421 -2.8456 3.8107 -3.0686 -3.5207 4.8324 1.0161 -0.7687 0.4496 3.2262 2.3812 -1.2621 -0.3789 1.3824 1.2729 -0.8606 4.7111 3.4303 3.5797 -0.6497 -0.8139 -2.1773 -2.8089 -4.3281 -3.3633 -3.1714 -4.1402 -2.8274 -2.5238 1.6036 -1.4401 5.7694 4.7612 -4.9629 -2.8529 3.2649 -1.6371 0.2177 -1.642 0.8266 0.8466 -0.4684 -0.5276 -1.5965 -0.1554 -1.7964 -0.6526 2.115 2.0091 0.6648 2.05 -0.8898 0.9894 0.5707 1.8893 -0.1795 -1.9163 -0.7739 -0.3557 0.9003 -0.5071 -1.3954 -1.0775 0.376 -2.3311 -2.5094 2.2857 3.0041 2.0532 0.7471 2.3842 2.7802 1.8797 0.1442 1.1125 0.5478 0.5418 2.1046 2.7026 -1.9606 -2.8383 -1.9314 -3.1223 3.9621 0.1688 -1.0204 0.1585 -1.0026 0.0105 1.6293 -0.6682 -1.423 -0.1735 0.0076 -0.4562 0.4622 -0.959 -1.4757 -0.1583 0.7025 -0.5013 0.6452 -0.6478 -0.3515 0.7163 -1.6591 1.4848 0.8417 0.5989 1.5184 -0.578 1.4369 1.1007 1.4827 -2.0006 -1.8329 -2.3617 -0.8093 0.6573 -1.5583 0.0378 1.6347 -1.138 0.6541 -1.0458 -2.1083 -2.2828 -1.7826 2.4952 1.6452 -0.0966 1.5052 1.7488 0.9782 2.4689 -0.0918 0.5921 1.2835 2.2908 -1.4962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB69B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.5242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.907 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412261770345167867 10366900 7 18202002122678438840 10498660 4 18343022228524363247 10759866 29 17968104187250207868 10863032 1 17458903850556116314 10906281 52 18338248093629583945 10967382 1 18340498814952686901 1100329 8 17330847227409860952 11132069 177 18131636681341051161 11578080 2 17203027609401342881 12553582 1 18337124396634743377 12633257 1 18260272914688097384 12788726 201 18340209587898175961 13140716 1 18266746955053125850 13224815 77 18411426141075495961 13583140 156 17604710113258882786 14081887 123 18059292054591623072 14178342 30 18269557130954576512 14223421 5 18336274461234911050 14289901 80 17917720097034722683 14787075 74 17467931000081575202 15309172 13 18343588464027876814 16752209 62 18341896281278077580 16945 1 18339656588993049999 17349148 13 18408316700812416903 18981168 100 17915740877452295020 192875 21 18408595976713079048 200 152 18334285487602483893 20525323 117 18410859819778508067 20715895 44 18044644305532532157 2334 1 17907866454273333942 23388829 49 18341335577887996701 23402539 116 18271513277914473102 23419403 2 17836884062654618509 23557571 272 17561080289309439491 23558518 356 18122630448876100849 23559900 14 18127422154577248070 2748010 2 18051988200711418759 296302 2 17458349675157453852 34934 24 18195525028887113564 350125 39 18055083068419949206 5104073 3 18335707181981265208 7097593 13 17824539669573772186 81228 2 18265344901998386785 90525 40 18342182180303055892 9709674 26 18339369556465905687 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 7.51 2.66 1.48 1.17 0.66 0.04 -0.63 1.5 -0.47 -0.06 -0.08 -0.4 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 1 3 6 5 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 13 0.06 15 0.28 16 0.14 18 0.49 2 -0.68 22 -0.12 24 0.66 25 -0.3 3 -0.57 4 -0.65 49 0.4 5 -0.57 50 0.4 51 0.15 52 0.15 53 0.5 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 6 6 7 8 9 10 12 rings 6 6 9 13 15 20 21 rings 8 7 8 11 14 16 17 18 22 rings 25 8 6 2 0 0 0 0 1 1