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-3.0125 1.1681 2.8705 -1.362 -4.1825 -3.7079 1.3538 2.0469 3.1148 -0.9079 -1.1982 -0.4041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FAE4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.1235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18116173179873573388 11331351 85 18196656181923847472 12107183 9 18057884637043168379 12633046 712 18113914752977896715 12788726 201 17987511671387431623 13540713 5 18342460352450182145 14068700 675 18269541776884700330 15021287 119 18263929847464992379 15082195 135 18261666082036002630 15219462 58 18197498634836139521 15324884 4 16877949385603218842 15361156 5 18338525123352378690 15392192 29 18265623078767872634 15444296 121 17975435519909068344 21792964 463 18262808501105166165 22182313 1 16298384699363747813 22440779 20 16155133581251470541 23559900 14 17240751900705785762 4173938 77 18260269603236468342 44880168 125 17767112108742049514 5028188 123 17917710172737464994 5081480 168 17749119859056256598 6058803 2 18341898519072310881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 890.47 15.77 6.59 3.49 3.7 1.99 1.01 -7.36 1.05 -8.2 2.41 2.84 1.14 -10.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1906.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 490.5 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 14 24 10 26 28 12 21 13 27 18 9 22 20 17 16 25 8 3 19 2 6 15 5 11 4 7 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.18 10 -0.85 11 -0.85 12 0.36 13 0.06 15 0.5 16 0.36 17 0.5 18 0.45 19 0.06 2 1.45 20 -0.14 21 -0.14 22 -0.01 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.45 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.14 41 -0.15 42 -0.15 43 -0.15 44 0.14 45 0.28 5 -0.65 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.65 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 12 13 17 18 19 rings 6 11 12 13 14 15 16 rings 6 20 24 25 30 31 36 rings 6 21 26 27 34 35 37 rings 6 22 28 29 38 39 40 rings 6 23 32 33 41 42 43 rings 45 4 4 0 0 0 0 0 1 3