68862673 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 35 8 8 7 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 25 25 26 27 27 28 28 29 29 30 30 31 31 31 33 33 33 32 21 31 24 33 8 9 12 10 11 13 12 19 15 19 11 36 37 10 34 35 40 41 38 39 14 16 17 15 18 20 22 42 23 43 21 44 25 24 45 24 26 46 26 47 27 28 48 29 49 30 50 32 51 32 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 49 50 51 52 53 54 55 56 57 58 -4.0518 -1.261 -3.975 1.0486 3.8442 -0.7283 -3.0044 1.8188 1.776 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-0.628 0.6512 0.2219 -0.0022 -1.2285 -1.4603 -1.7926 2.2921 1.2233 1.7866 2.3241 -1.791 -0.5745 -1.9098 1.7528 0.2156 0.0087 -2.3587 1.2765 -0.7785 -1.1062 1.2046 -1.1432 1.1455 0.235 1.1482 -0.6714 -1.083 -1.7623 -1.8188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AC2D100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.4534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.003 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410855426818755182 10290309 65 18268160755228878889 10411042 1 18050565437377398915 10595046 47 18261954167727049898 10937287 8 18194122906379291553 11049842 53 18123171417329658226 11056379 131 18411145761748222494 11059845 2 18121471615666260424 11062273 19 16898197141943354575 11477941 20 17982453999467137628 12440610 7 18341897329698329164 12788726 201 18261667190027341290 13911987 19 18263346046273920621 14068700 675 18118119405822279244 14394314 77 18266745864765325387 14508225 48 18053374681254752223 14790565 3 18121783824475093420 14856354 85 18122914393744564814 14937079 2 17835238231719976579 15198563 99 18340486789387000781 15400415 2 18194401083254616452 15439362 3 17979071579350534982 15684970 41 17396695858137995634 15705408 1 17329702636058080719 15876981 60 18262240044069482045 15927050 60 18196367014149883447 15980000 95 18122911095177486845 16087824 20 18410855491543893087 16992779 147 17189836549265526625 19319366 153 17766551357468738685 20101258 96 18193849359943546441 20238998 120 18195245753165487695 21033650 10 18189641443941610814 21120745 212 18264776630390581565 21133410 221 17557387107800748048 21796203 349 17612907058718651507 21927370 108 18122079851196577451 23559900 14 17547003491359200683 23929065 36 18267850839458912152 24771750 20 17689446979462757533 27425 322 18125154931557732589 283562 15 18334853948273980307 3418910 222 17905335375077130048 4144715 1 18408892824316765034 5219985 13 18195245507735965933 550186 72 18050569839898323100 6058803 2 18187356607028676826 6376802 90 18341622469351412782 6523845 18 17620797948459073309 6673363 416 17976837694500323428 6677587 24 15873017529548342685 6695519 79 17910421415103272841 6700243 42 17912961484325644068 6898599 12 18408606946329215252 7808743 9 18337670819865584040 9555976 147 18264463167240912120 9849439 229 18122062009559472949 9896288 288 18334303054256608682 9981440 41 18192436264564955921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.4 13.51 9.87 1.06 23.56 2.09 0.05 -17.88 1.87 -20.22 0.79 0.99 -0.15 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1423.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 16 7 12 8 20 18 6 19 5 17 3 1 14 9 10 11 15 21 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.11 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 0.62 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.11 33 0.28 4 -0.84 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 -0.84 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 16 17 22 23 26 rings 6 14 15 18 20 21 24 rings 6 25 27 28 29 30 32 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 19 rings 33 0 0 0 0 0 0 0 1 1