1793927 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 17 9 9 9 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 6 6 1 1 1 1 1 1 1 1 1 1 1 7 -1 1 2 3 4 5 5 6 7 8 9 9 9 10 11 11 11 12 14 14 15 15 16 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 32 26 18 18 18 16 17 13 31 31 10 13 14 12 12 13 15 18 19 20 16 33 21 22 23 24 34 25 35 22 36 37 27 28 26 31 26 38 29 39 30 40 32 41 32 42 43 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 12 13 15 33 16 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 5.4648 -0.0387 1.9406 1.7399 -2.518 -0.3061 3.3478 1.3454 1.7886 2.2321 -0.0456 1.1759 0.3946 2.6431 -1.3025 -2.4989 -3.7419 1.2057 2.2045 3.9527 -3.6142 -4.4544 -4.0173 3.0644 4.8128 4.3687 -5.2472 -3.0582 -5.5152 -3.3264 2.558 -4.5549 -1.5435 1.2087 4.3199 -3.8352 -5.4538 5.8257 -6.0163 -2.0917 -6.4715 -2.5794 -4.7636 -3.587 5.0637 5.1943 4.8051 0.6445 -0.0506 -4.7935 -3.8901 1.0137 2.3048 2.3058 3.0697 0.913 -0.0716 2.7418 1.9175 0.1987 4.5349 -1.3564 0.1071 2.3467 1.2079 -1.1789 -2.4482 -0.9847 -2.2625 -1.7424 -1.9678 -3.0812 -3.3066 -3.784 -3.8633 3.7885 -1.5051 1.0919 3.3305 1.1474 -0.8233 -1.16 -1.5724 -3.515 -3.9157 -4.9056 0.5907 -0.488 0.4152 -1.7209 -0.0563 0.4705 -0.2917 -0.8138 0.0765 -0.2013 0.0151 -0.2388 0.2277 0.193 0.0538 0.3164 0.3312 -0.5086 -0.147 0.6523 0.9194 0.9362 0.0362 -0.0293 0.77 0.4294 0.3907 -0.6069 0.1054 -0.8923 -0.3985 -0.5362 -0.0692 -0.552 0.9304 1.3082 1.3435 1.1303 0.8916 -0.9073 0.3825 -1.393 -0.7587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B5F8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.4757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17114385836473185194 10319688 45 18193552273129999200 10622 236 17771047587539060431 11014199 57 18411139112827475395 11069576 57 18051117396556534999 11135926 11 17905602556180510173 11136131 41 17903060476591035362 11756154 67 18195535796196382727 11963148 33 18263923229559881498 12107183 9 18341061744386106385 138480 1 18410574023895996559 13911987 19 17108478706459638789 144659 178 18409173203359643894 14790565 3 17329431056797009565 15250474 111 18269838786726036811 15320467 1 18339642372894770191 15361156 5 18045239162813741522 15400415 2 16897363111187656164 15927050 60 17475515448944558268 17492 89 18338516451839482867 17627616 140 17690552413534683511 18608769 82 18268990878963140922 19301676 85 18121491368158479343 19311894 1 18265048029611945139 19315092 285 16843308258986652611 19319366 153 17620470650766029781 20028762 73 17982735478427650308 21133410 52 18125426765087009694 21796203 349 17975736932044715978 229767 44 17982178816464580265 23559900 14 18339631326670778225 3246872 21 18198054983441625055 325973 47 18050004686278818091 3882209 13 17979032142850826543 4409770 3 17756700841337819285 463206 1 18335990765713051547 5080951 261 17101982319400497330 5265222 85 16970290440049929974 56633871 153 18339932502609436041 613672 6 18266153098557493647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.15 11.33 8.1 0.88 2.38 4.79 0.08 -14.38 -2.36 -2.65 2.37 0.04 0.23 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.949 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 29 28 18 27 13 6 33 31 22 8 9 16 20 12 26 32 4 23 34 2 24 15 5 30 3 19 7 14 10 25 17 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.51 11 0.03 12 0.37 13 0.62 14 0.12 15 -0.11 16 0.09 17 0.09 18 1.08 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.18 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.98 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.9 8 -0.9 9 -0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 31 anion 5 5 16 17 21 22 rings 5 9 10 11 12 13 rings 6 14 19 20 24 25 26 rings 6 23 27 28 29 30 32 rings 32 0 0 0 1 1 0 0 1 1