6096870 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 8 8 8 8 8 8 7 7 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 7 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 15 16 16 17 17 18 19 19 20 14 14 21 37 21 22 38 22 9 12 13 17 20 35 10 14 23 11 24 25 12 26 27 28 29 18 30 16 17 31 32 18 19 21 33 34 20 36 22 1 2 1 1 2 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 2 1 1 1 1 2 1 1 9 7 10 14 23 1 1 17 8 15 21 33 1 1 16 15 19 18 13 34 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 -3.3599 -2.4688 1.9521 4.0112 4.9064 3.5432 -2.9525 3.1133 -3.5757 -5.063 -5.1315 -3.9361 -1.7158 -3.0876 1.0217 0.5235 2.1252 -0.7643 1.5336 2.7553 2.8219 3.7477 -3.3475 -5.478 -5.6451 -5.0633 -6.0716 -3.5173 -4.1589 -1.3865 0.2352 1.4021 1.7085 -1.1041 4.0346 1.2565 2.3905 5.5989 -0.2432 -2.222 3.6053 2.7348 -1.6205 -3.2481 0.4317 0.2215 -0.8419 -0.5152 0.9891 1.5451 0.5552 -1.129 1.1524 -0.2724 1.2691 -0.5551 -1.3183 -1.0247 2.5865 -2.1001 -1.6448 -0.7409 -1.0756 1.2253 1.4193 2.4426 1.7139 1.5358 1.8525 1.4955 1.1702 -1.5785 0.3221 -2.3216 4.4804 -2.3132 -1.9917 -1.2673 -0.6058 -0.1608 -0.4066 0.4436 0.7281 -0.3059 0.2694 0.2955 0.0502 0.808 1.0554 -1.1347 0.5629 0.7253 -0.5018 0.969 0.6241 0.1507 -0.3995 0.0919 0.9783 1.2865 -0.4433 -1.017 0.4102 0.3445 1.8659 1.4274 0.2668 1.5355 -1.5117 1.0738 -0.7195 0.9337 -0.5407 -0.4618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005D07E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.6442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.137 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18130785625345697011 10759866 29 18271528709716078319 12107183 9 18052546469609794201 12236239 1 18130790035886603035 12553582 1 18263919934960671522 12788726 201 17346333587157941561 13004483 165 18049996702255861586 13134695 92 18261676978647594334 13167823 11 18343023289465902059 13899415 180 18188478074344315326 14115302 16 17846778481835275451 17492 89 18410859901457415507 17818456 19 17844535404868346049 17844677 252 18337120003399852729 1813 80 18197226849675309630 18186145 218 17675923196662511819 18335252 114 18191014600815935997 18335252 98 18190467250220429723 20612939 158 18408327682896158233 20645477 70 18334015012242811930 21033648 29 16950277404088867885 21478907 32 17686339772588284706 21486144 27 17676773157931945891 21618674 54 18338799047517684619 21634736 98 18412267228905696898 221357 26 18187362074200245525 221490 88 18334869349725620995 22393880 68 18057894721737090668 2255824 54 18409449189468363986 23402539 116 18266740178117426826 23557571 272 14548746062267319914 23559900 14 18411980260745092242 23598291 2 18343012311650748039 3004659 81 18130507452898117507 474 4 18188773997069290041 5281201 14 18260548918092672421 53777708 50 18341897441320180619 58051976 100 18410858741894944447 6287921 2 17823143495927808717 633830 44 18186798089106627219 67856867 119 18342452681775754888 7471813 234 18272087154586780184 84936 182 18199187484939580968 9709674 26 18261682574668364443 9971528 1 18410853218740763650 9981440 41 17905604763461612392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.57 10.56 3.15 1.13 4.55 1.27 0.31 -1.15 0.95 -4.76 0.51 0.95 -0.17 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.761 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.9 12 0.35 13 0.33 14 0.91 15 0.14 16 -0.14 17 0.43 18 -0.14 19 -0.15 2 -0.9 20 0.11 21 0.66 22 0.71 3 -0.65 30 0.06 34 0.15 35 0.4 36 0.15 37 0.5 38 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.09 8 -0.87 9 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 1 2 14 anion 3 3 4 21 anion 3 5 6 22 anion 5 7 9 10 11 12 rings 6 8 15 16 17 19 20 rings 22 2 2 0 1 1 0 0 1 1