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0.5284 0.2946 1.7774 0.8483 -1.6521 2.4593 -2.1049 2.0021 -1.9404 2.123 -1.7447 2.3258 3.2442 -1.5443 -0.96 -3.2948 -3.0478 -2.7992 -1.6661 -2.3746 -1.915 -1.0036 0.3991 -0.439 0.9591 0.5429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427986A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.9567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194403291088852605 10258939 38 18040985207854658169 10319688 140 18339367348731864382 10906281 52 17822306702922907209 11135926 11 18341315752445676351 11181472 205 18268436746641011777 11421498 54 18060420179655554664 11719270 70 18411697703252110154 13150687 139 18189351185920356212 13533116 47 18272650100571898507 1361 2 18410293584555439883 1361 4 18411138040093850019 13692114 37 18269263724290101642 13835254 42 18336829672228146549 14114211 68 18340781398384485782 14118638 360 18272934882863831241 14675020 138 18129928062178893298 14863182 85 18411412887513295798 15119646 104 18334855013620398865 15183329 4 18341896291023416625 15484559 13 18260555541359543214 1577012 14 18202287962597819977 15840311 113 13118003331367214780 17492 89 18126281931192096699 18365409 1 18124318469496486702 1979834 28 18339913844833613208 20771845 140 18272922809425763250 20771845 171 18113627776743698246 21285901 2 17895189965990085189 21344244 246 18269001887001205422 22149856 69 18411984620664821041 22224240 67 18271516581161152760 22956985 138 18049434847804307410 24771750 20 17534921967805242957 249057 3 11314312732920161705 255183 451 18054233133279405038 3178227 256 18340194263723636128 4073 2 18187652431760038307 4112364 45 14346371163276738942 4340502 62 18201993343823249297 46194498 28 18188487965168799231 57359948 33 18040715819253068269 6081469 158 14201388366781033328 6441014 3 17044859318746996431 70251023 43 18123475977407346570 9831232 110 18194119612756807751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.04 20.92 4.35 1.69 54.21 7.86 -0.03 -6.6 -0.36 -7.87 -2.11 -3.18 -0.19 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.291 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 64 46 28 66 31 50 79 58 40 61 12 30 70 78 9 15 34 33 17 77 29 74 41 80 35 24 72 21 49 2 23 13 22 18 83 4 71 63 16 53 19 54 44 43 42 7 73 69 37 68 81 62 51 59 39 82 25 3 57 6 65 56 26 47 11 48 14 45 5 8 75 55 32 27 36 67 60 76 20 10 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 -0.14 11 0.42 12 0.09 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.66 25 0.42 26 0.06 27 -0.14 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.57 8 0.2 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 3 6 15 anion 6 10 13 14 16 17 20 rings 6 12 18 19 21 22 23 rings 6 27 29 30 31 32 33 rings 33 2 0 2 0 0 0 0 1 2