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32 1 1 6 4 8 11 33 1 1 7 5 10 12 19 1 1 8 6 15 9 20 2 1 9 2 17 8 18 2 1 10 7 21 14 34 2 1 21 10 25 24 55 2 1 23 3 22 18 58 2 1 27 26 28 29 65 1 1 25 21 62 26 64 27 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.3483 3.8303 7.9273 1.7222 0.2269 2.3259 -0.6012 3.8594 4.228 -1.9851 1.4883 -0.0063 -0.6154 -2.0673 4.6997 2.1117 3.4354 5.737 -0.6665 4.1637 -3.1954 6.2024 6.5403 -3.0661 -4.4622 -5.4656 -6.7295 -7.9894 -6.785 -7.9322 -9.2796 0.1932 2.2762 -1.9506 1.582 1.8784 -0.1199 -0.5006 -0.4134 -0.4374 -2.6201 -2.5727 4.3945 4.504 1.4096 3.8887 6.0968 5.9596 0.3154 -1.0994 -1.2697 5.2067 3.5518 3.9801 -3.2752 6.596 6.7293 6.3495 -2.6883 -4.0434 -2.4328 -4.5474 8.4239 -5.3826 -6.6783 -8.0532 -7.5752 -5.843 -6.9687 -7.8265 -8.8457 -7.0938 -10.1503 -9.2423 -9.4541 -1.6173 -1.5325 -0.5109 -0.6217 -0.6317 0.7635 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0.7766 0.4722 -0.8769 1.1362 -0.2912 -0.4634 0.1305 1.5633 0.1871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051A85C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410005577086186760 10050765 1 18122343468025434995 10165383 225 16773793710868131862 106641 1 17917989490431921170 11135926 11 18261385642959391191 11578080 2 16628537336395344026 11646440 116 18202004343255834304 11719270 70 18343584036481246623 11963148 33 18409160030548072187 12166972 35 17603305968264914533 12236239 1 17418093213090878817 12516196 113 18342458145185171201 13533116 47 12823029594467863140 13811026 1 18412262835929554429 14068700 675 18040157327676530349 14170010 4 18343582962269768241 14251764 18 18273216400083092617 14251764 46 17704353268663698994 14294032 229 17024300826450251069 15183329 4 18186520995561034609 15849732 13 18131069342331921885 16087824 20 18337671915994873901 18608769 82 18411416216118452233 19841028 212 17531802450741441362 20028762 73 18273216409222199543 21267235 1 18411703171177773644 21792934 111 18341887489696690545 22149856 69 18059592269232910531 22224240 67 17203605995424891119 22956985 138 16881017929605236578 23522609 53 18194997147701094225 23559900 14 18336825407720448601 23569917 315 18408891728373156746 3178227 256 18336838558746603515 335352 9 18408888447317608198 34797466 226 16415766340099769952 350125 39 18410292515224491053 4073 2 17968383454835463091 4093350 32 17561368361735919735 4325135 7 18411699885411721767 4340502 62 18413106173463028742 5104073 3 18200031733522482633 59682541 35 18273210928136379009 59755656 215 18335423444379539599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.36 22.34 2.04 1.1 33.43 0.29 0.31 -2.42 -4.07 0.55 0 -1.15 0 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1317.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 9 4 8 5 10 7 6 3 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.28 16 -0.29 17 -0.29 2 -0.28 21 0.14 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.68 4 0.42 45 0.15 46 0.15 62 0.15 63 0.4 64 0.15 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 3 28 30 31 hydrophobe 5 5 7 10 13 14 rings 6 4 5 6 7 11 12 rings 6 8 9 15 18 22 23 rings 8 1 2 4 6 8 9 16 17 rings 31 10 10 0 1 1 0 0 1 1