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0.4867 -0.6123 -1.637 0.0334 1.7878 2.4534 0.7796 1.2682 1.9324 2.9992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04281F8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.1181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 17912352424105791791 10299344 5 18060697307935190710 11386260 185 8286197267319806338 11456790 92 18272094911445507969 11524674 6 17894633690933014675 12236239 1 18131070459318876365 13533116 47 18342738516402603448 13668630 136 16660360381015475520 13673619 4 16660365905050404373 13685833 64 18113616789642367692 13782708 43 16877947178649112491 14028597 1 17989209204917220922 14251764 18 17988922292569701308 14849402 71 18129382773121372233 15183329 4 18412260649047616958 15352257 5 17894352193821993363 15419008 47 17240473719515610292 15419008 91 16878488150881114389 15510794 2 17385439938708136821 15510800 12 17894635812340825546 1577012 14 17917715729702076221 19301679 30 18334582299881606661 19841028 212 16009575868838205360 2026 5 16588016875415841290 20554085 129 14907900449085953615 21130935 74 18412266168529387731 21150785 3 11746936490552757681 21267235 1 18260545603042597148 21623969 137 18186801374503731990 21781051 124 16660656158238570202 21792934 111 18335692841048851653 23522609 53 17987250004367945149 23569943 247 18264481797865737939 23576562 1 11023523810537690409 3004659 81 13767924620349438820 3178227 256 18114470023850922217 3383291 50 17894349981781987091 34797466 226 16153718655725136236 3663271 9 17988643029854614743 394071 54 18410293627414824696 4073 2 18268708496914348230 4093350 32 17418380160236298430 4403749 210 13398335919802622381 5104073 3 18267017267937595280 58083652 198 18339629118767879485 5937810 71 11959469851595374603 636775 72 15195294101827324475 636775 8 16660366965516702346 86090 222 17894921685290441370 9962374 69 18261943155177546006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.45 26.25 2.18 1.58 11.62 0.29 0.28 4.63 16.07 -5.25 -0.33 3.03 -0.02 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 41 87 84 4 57 68 98 95 40 47 85 89 60 91 64 97 25 78 94 80 73 28 38 59 46 61 26 32 74 49 39 37 96 6 83 71 86 52 93 99 17 72 81 79 82 5 33 42 90 8 15 48 9 18 92 51 19 13 66 88 23 58 50 34 77 22 65 43 44 12 75 69 7 67 31 53 24 11 21 14 62 45 56 36 76 2 29 3 70 30 54 63 10 55 27 35 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.1 12 -0.14 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.41 21 0.72 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.14 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 8 donor 4 4 6 7 21 cation 6 10 12 16 17 18 19 rings 6 11 15 22 25 27 28 rings 6 5 9 11 14 15 23 rings 6 6 7 13 20 21 24 rings 31 0 0 0 0 0 0 0 1 9