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0.9277 2.3527 2.9113 -8.1499 4.451 5.0844 6.6846 8.0025 8.8063 8.5694 1.9522 -1.4784 1.8866 1.7644 -0.8357 0.1233 0.0695 -0.4726 0.631 0.7384 1.3293 1.3834 -0.6425 -1.7918 0.2779 1.1119 -2.3608 -0.2909 -0.1863 0.5838 0.9907 -1.6102 -0.0652 0.3417 -1.4239 -2.0259 0.5532 0.7922 -1.6949 -0.6252 -0.1695 -2.3909 1.3073 -3.3881 0.2932 2.1545 0.6599 1.3974 -2.0532 -0.4481 0.2545 -0.8831 -2.7794 -1.2422 -2.5019 -2.4627 -1.7878 -0.4009 0.701 0.4727 -0.1078 1.0134 -0.0744 0.9442 -1.2626 -0.2838 -1.4331 2.2649 -0.4876 0.3708 0.6436 -0.4558 0.4027 0.5302 -0.5646 1.795 -0.0107 -0.6213 1.7382 -0.6394 -0.2839 1.8009 -2.1076 2.0586 3.0392 2.6933 -0.8362 0.6975 -0.7773 0.7496 1.5844 -1.4806 2.7425 0.0142 -1.5912 2.6433 1.354 0.4983 0.0704 -1.1654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368558900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.4372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14908177564886960946 10674148 151 18113336379844375289 10692045 39 12247137272781097284 12166972 35 18412545435650139984 12596602 18 17417808486845206483 12616971 3 16200141115103640192 12760667 363 18259707791665937753 12895836 83 11963389665480487401 12895837 130 8069729798329147538 13533116 47 17916864737339674672 13540713 5 16155655845027156472 13668630 136 18411981356157080490 13673619 4 18408603656310172940 13685833 64 18273214192844117600 13690498 29 17894907404080700356 13782708 43 18410287029796490278 13911987 19 15647049365988746563 14123256 34 18334577962064468083 14294032 229 17315345939494898805 14347332 77 17604694586920563248 14420673 8 18413108381598757079 14556957 393 15936696964825184182 14767858 380 16298103181263420632 14849402 71 15769190857708354594 14931854 50 16009027263806409082 15183329 4 16008744706218397473 15198563 99 16805874118312763733 15238133 3 12247673911917271882 15352257 5 18412546496465013342 15510800 12 18336560385803931315 16994733 274 8070037649016605527 18643901 69 18260833669908026966 20554085 129 11312057621522790701 21150785 3 14129059222939845915 21307412 95 17894633695017076067 21403212 168 16056881304287824477 21792934 111 14476698381594113883 22224240 67 12607408797740958725 23522609 53 18042431091410089957 23559900 14 16950851430431058404 23569917 315 18264491866672572447 23569943 247 18114172000724664379 23576562 1 15575846200308909871 3004659 81 17603302669903889348 3178227 256 17489866034572124942 34797466 226 18113900490219668420 4107672 100 17677044630188872357 437815 12 18335140907913073169 465052 167 17989207053913844084 504579 68 16008751299621269210 5104073 3 14979136686194122291 54039377 194 18130511851983807406 543368 44 8646778790086588787 57307002 29 15574715854530511715 5937810 71 13262669306260769311 59755656 215 18408041793052263882 6058803 2 15939478626650057552 636775 72 9511458926824485286 86090 222 18201166477321596534 999808 66 18059855039447939350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 21.25 2.04 1.69 13.79 0.62 0.01 17.93 0.54 0.3 0.58 0.42 -0.52 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 5 15 13 7 2 8 9 16 6 12 4 3 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 -0.14 11 0.44 12 0.56 13 0.14 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.15 28 0.15 3 -0.49 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.37 5 -0.55 6 -0.03 7 -0.14 8 0.03 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 16 19 20 21 23 24 rings 6 6 7 9 10 11 12 rings 6 8 14 15 17 18 22 rings 26 0 0 0 1 0 1 0 1 18