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2.1618 -2.1455 2.2441 -2.0484 -1.0403 -1.8037 -1.7967 1.1255 1.8644 1.8281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418A50200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.0496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266177413528158983 10074138 170 17761472717269497152 10319688 45 18339642222649068411 10411042 1 18410855451649588167 10622 236 17628056104562930239 1100329 8 18337955559339225281 11014199 57 18338800001380316784 11056379 131 18123193394439973270 11062273 19 18411417353646586789 11488393 25 18191310579047366081 11763715 3 18191609483486861998 12107183 9 18341908364139426675 12342043 65 17487904406849590838 12788726 201 18116994373320158027 13540713 4 17969776566380734143 13540713 5 18200327623184749017 13757389 114 17835255454079300348 13785724 45 18412548716857064595 138480 1 18338797917846125757 13955234 65 18050853518129186667 140371 6 18196653995374173629 14068700 675 18334295331995106910 14068700 686 18127971911109418302 14790565 3 17329990712088131853 14844126 61 18046913679660737731 15347591 1 18194963175148014895 15400415 2 17257934226854224161 15876981 60 18190470363622963030 15927050 60 17763467609757754646 16087824 20 18122343468469391157 16992752 21 18339089203230267686 17492 89 18267020755868355259 17686467 74 18341041940408286690 18393751 57 17187010787355091136 19304671 126 17541042855037779039 19319366 153 17552076625456361109 20028762 73 17550385580266532862 20101258 96 18338804407367643561 21033650 10 17903103052797733582 21120745 212 18338526222621068772 21796203 349 18120408503243668435 22311459 1 18122626055087757165 23559900 14 18338507655936449003 23929065 36 18194103137172362282 249057 25 17823429189465159414 249999 5 18194963178123319834 255183 313 17766013696329885473 255183 451 18343023319420267583 3418910 222 18408606938645953076 3504750 166 17466776084162626242 3627633 1 18339640023478470477 4280585 95 18337947900689681059 4409770 3 18045778980099511565 469060 322 18268723714004941434 5385378 56 18050577532199827489 6058803 2 17842002375946250095 6669772 16 17908715273424775124 6673363 416 18340498799107285046 6697151 62 18266433539270311343 6700243 42 17842868558832363310 77188 2 18411417336556283853 7808743 9 17761491388478522634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.48 13.03 9.19 0.98 5.62 16.67 0.07 -26.6 -0.17 -0.14 0.7 0.67 -0.06 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.382 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 2 13 11 15 26 12 16 18 4 23 6 7 19 17 8 22 9 24 5 20 3 21 14 27 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.34 10 0.68 13 0.37 14 0.37 15 0.72 16 0.41 17 0.31 19 -0.15 2 -0.34 20 -0.15 21 0.51 22 0.08 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.19 30 0.28 31 0.19 4 -0.36 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.84 7 -0.62 8 -0.62 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 4 acceptor 1 5 acceptor 1 9 donor 4 6 7 8 15 cation 6 17 18 19 20 22 23 rings 6 24 25 26 27 28 31 rings 6 6 10 11 12 13 14 rings 6 7 8 15 16 17 18 rings 31 0 0 0 0 0 0 0 1 3