2887498 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 16 16 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 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 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 29 13 18 20 9 14 19 21 19 23 18 20 42 20 23 45 10 11 30 12 31 32 16 17 33 13 15 14 34 35 18 19 36 37 38 39 40 41 22 43 44 46 47 48 24 25 26 27 49 28 50 29 51 29 52 53 1 1 2 1 1 1 1 2 2 1 1 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 3 10 11 30 3 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 1.4415 -1.2393 5.3288 0.0491 1.8691 -2.9384 -0.6782 -2.9429 5.4105 4.2082 6.7243 2.9454 2.9868 4.2436 1.6079 6.8618 7.9104 0.6892 1.2206 -1.5822 -0.3943 -1.6862 -3.5369 -5.0216 -5.7072 -5.7309 -7.1019 -7.1257 -7.8112 5.3973 4.1489 4.3087 6.7557 4.1757 4.4775 7.8554 6.1367 6.7289 8.8561 7.8724 7.9336 -1.0825 -0.5601 0.3707 -3.5581 -2.0501 -1.5416 -2.4583 -5.172 -5.2413 -7.6358 -7.6788 -8.8971 2.2542 2.8418 1.5159 -1.9635 -2.5947 -0.663 0.7003 1.2201 0.2706 -0.6193 -0.4013 0.1734 1.5521 2.3545 -0.3137 -1.7509 0.501 0.7132 -1.7019 1.5463 -3.3249 -3.4088 0.1836 0.1676 -1.0338 1.3539 -1.0489 1.3388 0.1372 0.4925 -1.4851 -0.9807 -0.569 3.1972 2.7391 -2.1778 -2.4804 -1.6522 0.0107 1.443 0.7386 -0.1822 -3.6716 -3.9477 1.8248 -4.4391 -3.0396 -2.7822 -1.9689 2.3172 -1.9845 2.2633 0.1257 0.09 -1.6559 0.6308 -0.5141 0.729 0.9258 0.0289 -0.4691 -0.0894 0.2849 0.2823 0.1964 0.1765 0.1882 0.1478 -0.4228 -0.0593 0.0876 0.1634 -0.6428 -0.5385 -1.3231 0.2689 0.2602 0.4404 0.0723 0.4325 0.0645 0.2446 -1.1662 -0.3828 1.316 1.3671 0.8828 -0.8104 -0.2468 -0.0496 -1.5056 0.1961 0.4974 -1.1284 0.3312 0.4874 -1.015 -1.0051 -1.368 -2.3438 -0.8659 0.5834 -0.0341 0.572 -0.0731 0.2403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C0F4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.5389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18053661657973396240 10165383 225 18343301465722976744 10835480 77 18264484002291249157 10906281 52 17896058627732066757 11135926 11 18411410697159440863 11421498 54 17131558228140164011 11524674 6 17846497049950870807 11578080 2 17201058534879503098 11719270 70 18341611503492927154 11963148 33 18113892771356771419 12838862 33 18339907269117564817 13402501 40 18334012791961107897 13533116 47 16877931703534124064 14117953 113 18408323276871590885 1454969 45 18408039619861420423 15297060 5 17632860850074625239 15849732 13 18407761447545703516 15927050 60 17690286327341651717 16087824 20 18411139104122080832 18608769 82 18407758135883272852 18681886 176 18411976987922308705 19611394 137 17897459491714199691 20028762 73 18201721743208857278 21197605 99 18337960116431525251 21267235 1 18410858737911252460 21344244 181 17846509084686975134 21583282 1 17532951599675282100 21781051 124 18188790425524763086 22224240 67 18343861130342817179 23559900 14 18337387262336286553 23569917 315 18342184383801796183 249057 3 18343584070903859548 3004659 81 17458345255837124877 3178227 256 18410018736116726448 335352 9 18412546530992946262 350125 39 18409728443925740420 4073 2 17968101979452323851 4093350 32 16916791734336221350 4340502 62 18273216408767829909 563151 248 17561359595290846935 59521120 56 17417803020217508999 59755656 215 18187366497863365194 59755656 520 18343294894724006399 6669772 16 18131355168158827742 9896288 288 17772760368097098408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 20.53 3.23 0.91 5.98 1.66 -0.26 -0.9 3.18 -0.24 -1.15 0.3 -0.03 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 42 43 49 46 33 34 47 23 44 21 15 30 20 8 39 6 48 9 37 35 26 31 4 11 45 40 51 19 24 52 53 32 14 25 29 50 18 17 36 27 13 10 41 5 28 22 7 3 38 16 12 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 12 -0.18 13 -0.14 14 0.46 15 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 11 16 17 hydrophobe 5 1 12 13 15 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 12 13 14 rings 29 1 0 1 0 0 0 0 1 11