2923886 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 54 55 56 57 58 59 60 16 8 8 8 8 7 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 19 21 21 21 24 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 15 20 9 18 22 23 29 30 17 21 47 20 23 50 22 24 51 12 17 32 11 13 33 34 15 19 16 35 36 14 37 38 15 39 40 18 41 42 43 44 45 46 20 22 23 48 49 25 26 27 52 28 53 29 54 29 55 31 56 57 58 59 60 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 1 1 9 2 12 17 32 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 54 55 56 57 58 59 60 -1.3507 -7.5412 1.1317 -3.5689 6.9854 -4.8937 -1.4775 2.8995 -6.9881 2.469 1.1766 -7.6996 2.0094 0.5589 0.1455 -9.0752 -5.4844 -8.7575 0.743 -0.6282 -3.4514 1.577 -2.8728 3.9393 3.7065 5.1957 4.7298 6.2191 5.9862 6.6032 7.713 -7.2325 3.0638 3.0583 -7.2438 -7.7084 1.9882 2.6919 -0.0643 0.5744 -9.6462 -9.6521 -5.0556 -5.2565 -8.5784 -9.552 -5.103 -3.2079 -2.9763 -1.0392 3.1639 2.7665 5.3908 4.5164 7.1959 6.4347 5.696 7.4576 7.9027 8.6483 -3.3255 3.2149 0.3196 -1.7132 2.9674 0.6189 -0.7007 -0.8105 1.89 -3.9102 -3.1915 1.0752 -5.3965 -5.478 -4.0587 1.6931 1.949 3.1577 -1.8526 -1.7744 0.6799 -0.704 -0.724 0.1518 1.4022 -0.152 2.3486 0.7944 2.0447 4.3415 5.1428 1.4994 -3.6004 -3.7954 1.2274 0.0026 -5.6627 -6.0919 -6.1495 -5.816 1.305 1.5107 2.599 2.428 3.6682 3.6855 0.197 1.1061 1.283 0.2041 -1.6659 1.712 -1.1227 3.2995 0.552 4.6989 4.4953 6.2056 4.7877 5.0249 -0.2918 -0.4244 0.9435 -0.4455 0.1183 -0.3724 -0.0412 -0.0761 -0.4973 0.1906 0.0829 0.5688 0.3309 -0.2395 -0.1523 0.5511 -0.3105 0.3359 0.1577 -0.0294 -0.1818 0.3924 -0.2419 -0.028 0.5449 -0.5522 0.5935 -0.5037 0.069 0.0773 -0.569 -1.4936 1.0541 -0.725 1.5549 0.3555 1.3961 -0.1674 0.3572 -1.2806 -0.3007 1.4613 -1.084 0.6507 1.288 -0.1992 -1.2771 0.7984 -0.9641 0.1137 -0.5541 0.9778 -1.0007 1.0729 -0.9134 1.0991 -0.5205 -0.6076 -1.5874 -0.012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C9D6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410854331418011135 10411042 1 16824743176903373754 10673678 19 18411423882197212763 10675989 125 18411418367912859322 1200032 147 18333732403247100778 12013929 112 18263947552492033460 12107183 9 18263064640338433586 12539765 74 18273502268584260790 13248334 5 18267021644251592690 13540713 5 18268971168810002895 13944108 23 18269835302843116608 14400156 413 18193545676372482453 14415360 78 18266442377674930605 14565420 104 18335137566222697611 14790565 3 18410855460724546650 14937079 2 18195241110138016578 15152005 290 18410572933201319140 15198563 99 17694775624891580847 15419008 91 17605269581307845189 15439362 3 18411138031081773022 15455200 90 18189918568708419500 15890870 6 18411702101541831488 16126227 98 18411136978624809893 16664035 1 18265894649992921566 16758388 162 18188482481307822264 17899979 129 18411982429487135930 19053607 189 18339909464241583609 19302320 297 18261108578444750816 19304671 126 17917718989297566836 20691028 202 18339076124601540484 21033648 29 18340758360164241576 21133410 127 18187357680074916156 23522609 53 17630895907258512385 23523787 8 15769775775390937916 23523788 1 12757692211573466872 23569914 2 16953902412543320733 3411729 13 18335700486322701691 3627633 1 17546446038658222886 397830 11 18188501173375032283 406291 66 9007064560552197413 4073 2 18334299730891041579 4516262 110 18410002227148930533 45377200 153 15984523613138724479 4760202 70 18271514357306739791 5219985 13 18410009970399685630 6327066 14 18410855498946657660 6697151 62 17250869375114534983 77188 2 17618219508030560662 9849439 229 18408326605080978334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 24.57 8.04 0.74 38.19 5.75 0.02 -50.3 -0.03 -10.02 -0.29 0.02 -0.11 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 13 32 20 14 4 26 29 6 34 12 30 41 16 36 3 8 2 33 35 31 15 23 7 37 39 21 17 18 5 24 40 22 11 10 27 28 25 9 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 0.18 11 -0.18 14 0.18 15 -0.14 17 0.27 18 0.28 19 -0.09 2 -0.56 20 0.1 21 0.33 22 0.72 23 0.57 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 4 -0.57 47 0.36 5 -0.36 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.9 7 -0.49 8 -0.55 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 5 1 11 15 19 20 rings 5 10 11 13 14 15 rings 5 2 9 12 16 18 rings 6 24 25 26 27 28 29 rings 31 1 0 1 0 0 0 0 1 7