10451339 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 24 26 9 13 13 21 18 25 19 37 21 25 26 11 12 29 14 17 25 42 43 12 13 27 14 28 15 30 31 16 18 32 17 19 20 33 34 22 23 35 24 23 36 26 38 39 40 41 1 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 1 1 2 2 1 1 1 1 1 1 1 1 1 11 8 12 13 27 1 1 12 8 14 11 28 2 1 13 1 11 2 15 2 1 15 13 18 16 32 2 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 1.1176 2.8125 0.8548 -1.7166 3.4744 1.6203 -5.3128 0.1085 -0.1792 1.056 1.3565 0.5653 1.4407 -0.1506 0.5235 -0.9305 -1.2351 0.9731 -1.969 -2.572 3.7196 -3.2949 -3.5958 5.1013 1.213 -4.9803 2.2019 0.9197 -0.6889 0.4043 -1.1505 0.6214 2.0107 0.3546 -2.8011 -4.09 -0.7962 5.3157 5.1898 5.8286 -5.7467 0.7148 1.2761 -0.5316 -0.2503 2.1114 1.4232 -2.0054 4.2487 -0.8128 -2.6931 -1.0473 3.5548 -2.0917 -3.0538 -0.6347 -2.5123 0.3485 0.2324 -0.4682 1.8105 0.775 -0.611 -1.0304 0.6341 -0.0567 -0.5131 3.3813 -0.2076 -2.4472 -4.0676 -2.0723 -2.8125 -2.9526 0.0946 1.9449 2.507 -1.1539 1.0593 1.3054 -0.5574 0.5118 -1.1371 0.2509 2.8054 4.4376 -1.034 0.5372 -0.4063 2.6636 -0.8113 -0.0238 -1.5308 1.2907 -1.1987 -2.1421 0.818 -0.0435 0.3699 -1.2492 1.1715 0.7215 -0.4643 0.9666 1.4908 -0.8577 -0.1139 1.0828 -0.0892 0.1495 -0.7893 -0.5079 1.3928 -0.1635 1.2544 -2.1459 -1.3366 2.2342 1.2938 1.543 -1.7721 1.6913 2.9411 1.2202 -0.2194 -0.3778 0.14 -2.7345 -2.5908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F798B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.3757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18044626851228274248 1100329 8 18340202015543428034 11578080 2 17829050905357264605 12173636 292 17038665236464024556 12236239 1 18130504154247202731 13134695 92 18113894935977219445 13140716 1 18200881802409049371 13149001 5 18189913069983461042 133893 2 18118147924384707209 13911987 19 17968676959772931166 13965767 371 17120889507728243705 14787075 74 17917988399457649730 14955137 171 17984174536962907200 15439362 3 18263640843390487197 1601671 61 18268423547293153925 16945 1 16733279962315928850 17492 54 18335432295948232972 17980427 23 18131358487846410049 1813 80 18341060613991860916 20691752 17 18122928450765978526 2255824 54 18411135861827311103 23419403 2 14965224617202243795 23558518 356 17904748222154586838 23559900 14 18339356486795956787 283562 15 18191587441883256810 3060560 45 18336533993197534015 3380486 145 18049735022245594953 34934 24 18053108328525269777 350125 39 17974582590785232770 404807 78 16233641856251172725 46194498 28 18261661645904634989 474 4 18337665446439035705 5845 1 11160256885850093461 59554788 62 18051987917306991384 70251023 43 17759804745604669395 81228 2 17322139735426264432 9981440 41 17335321118985601824 9999458 23 18261946449006362911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.04 6.98 3.81 1.64 3.36 3.4 -0.24 -2 1.37 -2.89 1.23 0.79 0.63 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 12 6 10 5 3 7 2 13 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.26 10 -0.8 11 -0.04 12 -0.04 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.43 20 -0.15 21 0.66 22 -0.15 23 0.09 24 0.06 25 0.78 26 0.42 27 0.1 28 0.1 29 0.36 3 -0.43 35 0.15 36 0.15 37 0.45 4 -0.53 41 0.06 42 0.37 43 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.68 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 13 15 16 17 rings 6 16 17 19 20 22 23 rings 7 1 8 9 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 6