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-0.6797 1.8011 0.1033 1.3436 0.769 -0.3481 1.2791 -2.0873 -2.3052 -1.9238 -2.8555 -1.2394 1.2601 0.2896 2.5279 2.3459 -0.5259 -1.4511 2.475 2.0926 1.4608 0.4731 -0.0796 0.2261 2.4397 2.069 -3.4312 -2.7455 -2.096 -0.8779 -2.1137 1.3843 -1.6429 2.7672 -0.2524 1.9533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00019A9000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18340498772604466393 10319926 262 18201157634104694310 10930396 42 17985798597220464227 11036077 4 18192704558233878074 11456790 92 18190479315142423379 11545043 162 18130508531715572122 11552529 35 18409446977617929906 11595378 159 18272098239997461460 12422481 6 18057352563841564979 12549972 3 17342686386502164590 12596599 1 18113903741108439086 12596602 18 18187918513373337680 12788726 201 18266197173532685494 12892183 10 18343577439653624718 12930653 34 18200596891126211814 12969540 37 17109039461236469555 13004483 165 18340210807641766941 13009979 54 18261685843180726468 131258 38 16237364170533765699 13383661 66 16083369762859870034 133893 2 17024614363009263748 13583140 156 17561072571917833534 14068700 675 18188489184981929819 14178342 30 18336835186643433446 14420673 8 17981613667757415750 14844126 61 18343011194906730771 15131766 46 15983962921335988624 15420108 30 17683239170956327073 15475509 35 17179142093978637539 15799311 1 17823142212345094618 15842332 3 17824291308705359884 17349148 13 17967256416287584826 17780758 139 18336538361632935330 17844677 252 18202559584607751784 20642791 105 18334577924101073357 21049683 118 17910377408488328825 21304303 282 18194105327843339453 21344244 78 17128483083813669771 23366157 5 17331963232339242701 23559900 14 17750508671143865191 312423 11 18260837016352175932 345986 75 18192163791601846039 3729539 64 7779589626283389784 376196 1 17197414430400417125 3886686 26 17906458727182064898 445580 44 18202567301888542459 463206 1 18046347697677826347 484985 159 17677318416672910542 497634 4 18113057138651007118 5486654 36 18335422331729646354 56616090 89 18260826037909130908 57527293 21 17346318271014133830 57724786 102 14620798228352853594 58260988 114 17967823712473668506 6004065 56 18127404777752264703 7226269 152 18410572869314749973 7288768 16 17413608155043723569 79837 15 18053674581097967289 81228 2 18054825886379579789 90316 7 17917152818039168997 9981440 41 17487890103842655381 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.37 11.15 4.02 2.03 18.07 2.62 -0.27 -7.2 5.23 -7.01 1.77 0.04 0.38 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 87 12 112 24 71 104 35 109 55 17 8 114 91 110 39 53 29 98 15 7 69 21 106 49 59 88 22 42 58 6 25 100 97 56 46 80 3 101 13 20 65 41 113 92 62 66 76 99 18 70 89 2 95 10 67 26 93 52 32 64 5 19 48 57 115 86 79 96 33 14 34 78 108 74 103 11 37 27 51 31 60 94 47 82 81 85 63 72 50 9 4 90 44 107 84 102 45 111 16 61 105 73 28 23 36 54 30 77 75 38 43 83 68 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 13 0.27 14 0.27 15 0.28 18 0.3 19 0.57 2 -0.57 20 0.2 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 -0.66 5 0.28 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 1 5 11 12 15 rings 5 3 13 14 16 17 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 10 rings 26 3 3 0 0 0 0 0 1 1