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14045738227091223018 10066227 112 10015863176380166027 10299344 5 18273216408857513515 106641 1 17989200457144647496 11386260 185 16588027965084242013 11719270 70 17917713495828634783 11796584 16 16878226462855230496 12166972 35 18410856568393969168 12236239 1 18131353024837744569 125118 31 12535354501694965891 13533116 47 18411698807591637232 13668630 136 17821729455576739067 13673619 4 18186236216847567220 13685833 64 18333732420437460397 13782708 43 18113333098620619141 14251764 18 18131353037559077261 14461889 52 15769780164863149455 14598715 104 13973690473604222795 15119646 104 18341896281636942487 15183329 4 14562528462096496141 15419008 47 17240475923308450453 15475509 35 18272078367537256506 15690457 1 18343579651024056351 15716309 27 18201720669883231741 17134984 74 17240202123617476562 1768 124 18202563952115394678 20028762 73 18272651217058466310 20165401 70 18412822465378442862 20526848 3 8646767807011194183 21130935 74 18343301500378393571 21150785 3 14779552287648208582 21267235 1 18340771455999094022 21344244 181 17967536761608925714 22061861 79 17748825233058295557 22956985 138 17484819121418956942 23081809 10 18411709798365617533 23522609 53 18125753220771596769 23559900 14 17676493890352543641 23569943 247 18188769436336411491 28498 318 18261108565738417685 3014063 24 18411134719202623054 33532 11 18408039624151450555 3472631 163 8070017887829644800 34797466 226 16515408499346266412 397830 11 12535053287401594485 406291 66 18338231562248188570 4073 2 18120654888025515344 445580 126 9655574085599597494 46194498 28 17095521825161620884 465052 167 18342456994592722590 5104073 3 15625395510439103599 5283156 175 18342739616040695449 5718773 13 18262233310157081026 58260988 393 15410622441277465498 59682541 35 16558744641916351170 59682541 52 16226056578716924518 59755656 215 16805316691470999683 96874 4 18342734104975708099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 25.41 2.29 1.05 24.44 0.22 0.04 16.13 1.54 -4.78 0.17 0.97 0.14 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 978.056 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 114 12 108 4 111 90 55 13 75 96 52 64 68 113 27 42 25 63 70 115 69 101 95 37 24 81 106 91 43 86 7 66 97 100 73 105 80 57 14 34 94 56 45 17 36 48 16 116 102 71 72 79 22 78 82 8 9 112 109 49 10 46 32 76 99 84 39 40 89 38 35 58 6 83 54 21 98 61 44 107 26 2 65 33 20 67 60 53 92 88 85 103 59 23 50 41 29 15 18 87 62 19 5 51 77 74 30 11 93 28 3 47 31 104 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.3 11 0.3 13 0.06 14 0.71 15 0.57 16 -0.05 17 0.08 18 0.12 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 38 0.37 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 6 16 17 19 rings 6 18 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 2