70445447 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 17 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 11 10 13 12 29 14 33 18 35 10 15 17 16 17 15 20 30 19 20 11 21 12 22 13 23 14 24 25 26 16 18 27 19 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 2 6 11 21 1 1 11 1 12 10 22 2 1 12 3 11 13 23 1 1 13 2 12 14 24 1 1 18 5 16 19 28 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 0.8604 2.1824 4.0936 4.4978 -4.0912 -0.0219 -1.1412 -1.787 -4.1992 1.1631 1.857 3.0449 3.4226 4.2118 -1.3439 -2.0207 0.0504 -3.4906 -4.1716 -3.1166 0.8042 2.2065 2.7667 3.9875 3.6294 5.1537 0.9879 -3.6961 4.3444 -1.1251 -5.22 -3.7269 5.0017 -3.2251 -3.6915 2.459 -0.6099 1.8083 -2.2097 -1.7832 -0.2521 -1.6265 0.971 1.0739 0.3955 1.5549 0.8869 -0.141 -1.3154 0.0363 -0.8216 -1.2582 -0.9129 0.4578 1.287 0.7023 2.2872 0.4096 0.3162 -1.8631 -0.9824 -1.6813 -1.3353 2.2077 1.4436 0.331 1.1592 -2.9507 1.8352 -2.6628 1.1144 -0.9859 0.8512 -0.9437 -0.2048 -0.0874 1.2599 -1.1168 -0.6559 -0.7698 -0.0409 0.6214 -0.433 0.1179 -0.2571 0.5761 0.8387 0.7515 0.678 -1.3136 -1.7571 -0.779 1.5681 -1.2559 0.8659 0.5643 1.1718 1.7428 0.0011 -1.7268 0.975 1.3953 -0.5663 -2.2647 -0.0929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432E98700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.3664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18187361025806011077 1100329 8 16823329693984293248 11132069 177 18186519925729179429 11405975 8 18342461421875816539 12236239 1 16128656345032499996 12403259 226 18336546122585916201 12403259 415 18260550004656257221 13134695 92 17918267654189917448 13544592 145 18334297535434304438 13675066 3 18333454265375491714 14866123 147 17476084523247238474 15219456 202 18410853287006734804 15653759 3 18187364345805356716 15788980 27 16702304533427595591 15848702 151 18272937115550278423 16752209 62 16878206658955946871 16945 1 17603871151917521907 17349148 13 16702026382782166910 17804303 29 18113623373726908207 18186145 218 18408604742762364209 19049666 15 18408600362085814832 19433438 15 16917350303459754593 200 152 17775282746654930679 20510252 161 18261109703393463841 20645477 70 18202287996239886622 20832881 197 18264773151725483002 21065201 7 17967248693550959490 23175994 123 18342745069995338916 23402539 116 18410849945406062759 23493267 7 16008750199940602553 23526113 38 18341313540242379032 23559900 14 18335140878317358780 3004659 81 17604718734340407906 3286 77 18342459296035719005 495365 180 18200864137292722858 5104073 3 18410014346697028195 59755656 215 17968095292431375619 633830 44 18260822696303249093 69090 78 18339922722542043903 77492 1 15985108521777846981 81228 2 17608369365693041083 9709674 26 18261958564845373570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.06 8.82 2.17 1.18 0.49 0.23 -0.03 -1.61 -0.66 1.05 0.36 -0.21 0.16 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 14 8 23 15 16 7 11 17 21 10 19 5 20 9 18 1 13 6 12 22 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.29 10 0.54 11 0.29 12 0.28 13 0.28 14 0.28 15 -0.07 16 0.05 17 0.04 18 0.46 19 0.25 2 -0.56 20 0.44 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 -0.68 6 0.05 7 -0.57 8 -0.53 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 3 6 7 17 cation 3 8 9 20 cation 5 2 10 11 12 13 rings 5 6 7 15 16 17 rings 7 8 9 15 16 18 19 20 rings 20 5 5 0 0 0 0 0 1 2