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0.6349 -0.1569 0.3711 -0.0782 -0.0246 0.5226 -0.9715 0.8916 -0.2581 0.2801 -0.1098 -0.8949 0.9682 0.075 -0.7299 1.0777 0.1928 -1.3063 -2.4413 2.1507 1.237 -0.5183 1.0368 -0.4658 -0.4158 -2.0125 1.8036 2.1055 1.1742 -1.7813 -0.182 0.8352 -1.7378 1.6052 0.3966 -1.5902 1.7232 0.1347 -0.0464 -1.7531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039665BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.2686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259704472273142985 10190206 1 17632301134152074161 10533779 47 14996546393250671176 10674148 151 18410568505591009154 11103572 155 18260545619506068482 11135609 99 8718531823376882601 11181472 205 18341618053845119584 11211813 128 12468356830045107368 11386260 185 15339109178773241562 11408170 132 18272087236761221752 11672396 43 11026062540174240552 12082328 90 18260828232891126995 12539765 74 18410860949709108358 12838862 33 16774071878857408614 13383668 254 17750248039839296736 13530399 1 18260554472040210236 15064981 113 15841556275582871205 15183329 4 17846500357144201554 15198563 99 16056613027608511000 15276724 80 18260258629906640636 15444296 121 18041000704386357995 15461852 350 17774996925968038487 15604295 49 18268142231658423688 1577012 14 18409160021851752658 15890870 6 18341328908711192585 16087824 20 18271526395473258097 16989713 51 17416394571560659015 18335252 98 12179842788688949280 19302320 297 18334304175691744925 19315958 150 18339647750066854199 195137 175 18413393141608128040 2026 5 10015866483563428821 20721686 146 18411981317702887581 21095123 293 18333452049289093812 21895431 317 11959742538399142988 22149856 69 13912878653849842421 23559900 14 17130698577857072386 23576562 1 17058911429462464377 2747138 104 13623525719107467959 3178227 256 13623533450217087462 335352 9 18130783478104343223 3711267 37 18335712636500494892 4017518 198 15913052040832736758 4073 2 18113901580376698563 4169191 19 18343019952898506441 45270241 37 18335426768984881390 4625314 4 18411983572697646358 59682541 35 12612756825844296862 6009941 240 18260832600988892571 6086070 43 16988550343090124787 6328613 192 18411135857083937971 6371380 46 17775278395816455162 9689198 14 18187085040029567963 9953998 17 16805606975942644467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.83 32.47 2.9 1.1 14.28 0.35 0 26.91 -1.57 -3.29 -0.87 -0.69 -0.07 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 62 17 58 10 64 98 124 60 81 97 51 93 86 50 80 82 90 120 13 103 117 28 36 32 87 47 45 43 110 46 106 95 56 30 122 52 114 84 16 112 72 116 54 104 113 108 71 57 70 21 111 73 59 74 89 25 100 68 99 69 115 105 20 33 109 26 24 63 102 31 22 65 42 75 14 23 37 67 18 7 94 121 66 119 39 38 11 85 27 83 53 92 107 61 12 35 101 29 15 2 6 3 123 76 77 91 48 9 41 49 88 44 4 40 118 79 19 34 96 5 55 8 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.54 10 0.26 11 0.21 14 0.28 15 0.45 16 0.3 17 0.11 18 -0.15 19 0.54 2 -0.02 20 0.09 21 0.09 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.56 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.69 7 -0.73 8 -0.41 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 4 6 9 10 11 rings 5 2 8 17 18 20 rings 5 4 5 27 29 33 rings 6 1 9 10 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 2