2163223 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 16 9 8 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 22 22 22 25 25 26 27 27 28 28 29 29 30 20 23 26 13 14 15 17 21 23 24 11 12 15 21 22 23 24 25 44 13 31 32 14 33 34 35 36 37 38 16 18 39 18 19 40 20 41 21 24 42 43 26 27 28 29 45 30 46 30 47 48 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 19 17 41 20 1 21 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 39 40 41 42 43 44 45 46 47 48 -0.159 5.8082 -5.3963 -3.4081 -0.6406 2.4343 2.2793 -4.522 1.1048 3.7779 -3.77 -5.3306 -4.7124 -6.2039 -4.1562 -4.4069 -3.1782 -3.7716 -2.4234 -1.0841 -0.2163 2.1934 1.3593 2.7363 4.5408 5.5448 4.2644 6.294 5.0137 6.0285 -3.2943 -2.9799 -4.6575 -5.9837 -5.4472 -4.1421 -6.737 -6.953 -4.9702 -3.7526 -2.9907 1.8257 3.0004 4.0352 3.4983 7.0838 4.808 6.6118 4.1031 -1.1012 -3.9929 0.5529 1.1056 4.0516 0.3693 -1.4193 2.4388 -0.0124 -2.2085 -2.216 -3.1872 -3.1846 -0.1308 0.6453 1.7805 1.8871 2.7663 2.9078 2.0292 1.7657 3.5269 0.633 -1.1126 -1.6265 -1.653 -2.712 -2.7384 -3.2678 -1.5797 -2.758 -2.7699 -1.5902 -2.6612 -3.855 -3.8509 -2.6536 0.3676 2.7476 3.453 1.3519 2.4782 0.3333 -1.3017 -3.1243 -3.1723 -4.1129 -1.3322 2.2063 -0.5817 -0.4516 0.9869 -0.9069 -1.112 0.1323 0.1607 0.6563 -0.8483 1.0635 -1.542 0.2757 0.4528 1.5595 0.0838 1.3203 -0.5925 -0.5151 0.3059 0.8475 -0.6558 -0.0047 0.1974 1.0011 -1.0475 0.5468 -1.5018 -0.7046 -1.6088 -0.3222 1.729 1.6813 -2.1634 -2.1954 0.9613 -0.3241 2.4388 1.9748 -1.217 1.7928 1.05 1.5786 -1.7224 1.1677 -2.4761 -1.0583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021021700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.7699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18409732837624380812 10622 236 18269833293521011199 10928967 22 18262524692953112618 11069576 57 17976537540108942477 11135609 99 17758672253693459626 11455722 242 18409172104876898486 11607047 403 17981875651977150864 117089 54 18410302431645159755 12107183 9 18341347617325282817 12422481 6 17703511004255384094 13561361 72 18271243803572844382 13690498 29 17895763889463894765 14114206 34 17023182682758166481 14251751 18 18340769256469657146 14429380 30 18335421287478054922 14950920 106 17346600781093787689 15163728 17 10087638204203458772 15320291 9 17907855459221438095 15510800 12 18342451521981688519 15684393 108 17386872563314708890 15728490 83 18410577249797030171 15803439 3 16451825038770954844 16728300 4 18056764450361305631 17138139 8 17822293432027474682 17492 89 18338237175849052337 18608769 82 18269276747686055798 19303781 99 18113338609127587194 19304671 126 11963657894403958819 19319366 153 17477483570168515341 20775438 99 17899980722609117266 20775530 9 18270682090332029693 21307412 95 18265045852242276781 21585480 29 17773575287065870182 2748736 6 9583519776431403202 32027 91 18412257342297669933 3383291 50 18194681459067553681 393628 179 10738155536089311494 4280585 95 18335692811052009113 437795 96 18055636109857997703 44062 13 18336828598274364365 4435113 14 17558003753202824630 56633871 153 18340496590755622689 6058803 2 18195550257889825753 7970288 3 18409448051011931946 9849439 229 10087645888152736389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.67 16.59 6.24 1.45 8.57 1.01 0.15 -24.93 2.61 -2.73 -2.64 0.41 -0.25 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 54 31 15 5 41 34 40 4 55 25 24 23 20 51 43 32 22 39 19 45 49 56 44 27 17 42 14 7 52 36 2 18 26 12 9 37 8 48 46 50 13 38 10 35 21 33 3 30 16 53 29 11 6 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 -0.55 11 0.37 12 0.37 13 0.28 14 0.28 15 0.22 16 -0.15 17 0.09 18 -0.15 19 -0.11 2 -0.19 20 0.12 21 0.62 22 0.36 23 0.77 24 0.57 25 0.12 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.82 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 5 1 9 20 21 23 rings 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 14 rings 30 0 0 0 1 1 0 0 1 2