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-0.8664 0.0581 0.8311 -1.2284 0.0498 1.5108 -0.5481 0.8199 1.2366 -1.1446 1.229 -1.1523 0.0346 0.8936 -2.1677 -2.0505 -1.5107 1.4127 -0.274 -1.2764 1.3109 1.7275 -1.5858 -0.2971 0.999 1.7094 -1.5914 -2.2937 2.6606 2.5766 -1.0845 1.3475 2.1951 -2.0976 2.1633 -2.0923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A30800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.7893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18412252940425248727 10319688 45 17980758551846900262 10369192 42 18338806594250477657 10411042 1 17977102693518346623 105312 117 18412265008381315566 10675989 125 17838622154113990360 10930396 42 18339084895251410923 11007060 377 18341335509400621923 11062273 23 18262230136282134219 11101153 10 18046912859681024396 11135609 201 18339923706564211217 11434127 23 18343295994098458406 11475781 23 18201722822068432044 12082328 90 18339641248514600654 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21033648 144 18202287970000389526 21033648 29 18264498294976805861 21120745 212 18047493380698795759 21756936 100 18411981355750586645 21927370 108 18120663689163565707 23522609 53 17677066719706712092 23523766 6 17547850115639960871 23569914 152 16768466362277977220 23569943 247 10339264177111469256 249057 25 17677615427389947518 25242607 90 17762619894756970090 283562 15 18337102458633593399 3418910 222 17900826264800912916 3552219 110 17605286283718181983 397830 11 10953743331341690374 4058900 60 17981894047258554777 4073 2 18412266138749472798 4144715 1 18337394967601982786 4403749 210 18335141939333140333 44880568 143 18338244864579263764 4938544 92 18410294717983232924 5219985 13 18192997024084893613 57527293 21 8069447301298283711 57527295 17 17774990263582419999 57634706 229 18271817765632326777 58083652 198 15936964267380248668 6009941 240 18272934917196870788 6086070 43 16630513034869356378 636775 72 18340766044436090912 6376802 90 18341338829442601254 6677587 24 15873574990892736535 6698420 124 18057339287760003897 6700243 42 17838093564268606190 9555976 147 18188208810302914998 9896288 288 18336548308540686666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.62 21.44 5.9 1.49 64.49 0.96 0.1 -18.9 -0.78 -17.71 -0.75 -0.71 -0.61 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1582.082 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 22 18 36 37 30 21 4 19 27 38 39 34 40 12 25 9 32 42 26 15 23 10 6 8 31 35 43 2 20 41 28 7 24 17 1 33 29 13 11 44 14 5 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.11 10 -0.14 11 -0.14 12 -0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.47 18 0.15 19 -0.15 2 -0.16 20 -0.15 21 0.09 22 -0.15 23 -0.15 25 0.08 26 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.28 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 6 11 15 16 22 23 24 rings 6 2 12 17 18 21 25 rings 6 21 25 26 28 29 30 rings 6 27 31 32 33 34 35 rings 6 5 6 7 8 9 10 rings 6 9 10 13 14 19 20 rings 35 2 0 2 0 0 0 0 1 3