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1.0228 -0.9636 0.9643 -0.9991 -0.772 1.0467 0.1947 -1.473 -1.5014 -0.682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015EE97F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.3349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267584804541944776 10119406 146 18269843021205647334 10411042 1 18051131685960713991 10940486 97 18333737926765486668 1100329 8 18338517547335659585 11007060 377 18341052921658136481 11062273 19 17546156403786020431 11227688 84 17255974883937272438 11297010 23 17325753795871532989 11763715 3 17975432500362169941 12107183 9 17974279933779008890 12236239 1 18114747015188309168 12788726 201 18336253618133774523 13140716 1 18268993257699257129 13631057 29 18337389465464202346 13690498 29 18271529822613781118 13757389 114 18336557014338727460 138480 1 16753531588094323691 13911987 19 18190725476486478341 140371 6 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17969243238462780324 38695281 34 18120934997572059753 4073 2 18410857660243680906 44062 13 18341618122612211878 4409770 3 18409445887049515047 504843 32 18263640672097509005 5104073 3 18340764949144993504 513202 73 18269000940979615646 5171179 24 17914888983542673233 5219985 13 18121217576150072557 5309563 4 18051130598928157019 563151 97 18049995607361266485 59755656 520 18336261249957713311 6058803 2 18259704498011460480 6669772 16 18128821828917184663 6698420 124 17986402083434395464 6700243 42 17769413648280898420 77188 2 17978510068274292573 7970288 3 18052256486361704014 9981440 41 18191874414328942769 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 584.48 14.93 6.22 0.92 31.88 2.07 0.08 0.3 0.62 -15.5 0.61 -0.11 0.43 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1275.546 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.34 10 0.37 11 0.37 12 0.27 13 0.27 14 0.41 15 0.27 17 0.31 18 -0.15 19 0.62 2 -0.34 20 -0.15 21 0.08 22 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.28 3 -0.34 30 1.16 31 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.84 7 -0.81 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 19 cation 6 16 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 17 19 rings 31 0 0 0 0 0 0 0 1 1