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1.6899 0.3708 0.1556 -1.4693 -0.3499 -0.4692 -1.786 -0.6299 1.0092 -1.3281 1.9271 -2.1258 -2.9364 2.2736 2.1414 -2.7837 0.7055 -1.7591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAE9600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18341891870357272437 10554248 39 17274824597866705654 10835480 77 18410009931792608294 11456790 92 18333724724906073736 12013929 27 10087340245485306881 125118 31 18333453149544117132 12522641 126 15051465851889890636 13383668 90 12823301182688600545 13668630 136 10159697984722137718 13690498 29 17058352911868009327 14251757 52 18410007720074186328 14598715 104 18260822704925397144 15183329 4 17131832071039071416 15276724 80 18341045208108233156 15326921 28 15937794239497523093 1577012 14 17060625490516946670 16992610 120 12607137175920606723 16994733 274 18410568505337742840 17093844 174 17675924288175016007 17686467 74 18261673775140159035 18335252 114 17989487412520778612 18927931 339 14189570845944353191 19377110 9 14562527358131710354 21033648 29 17822012025849581990 21130935 74 17822010887203688802 21150785 3 17846775222187310415 21298829 104 18412824716236282924 21424621 283 18333449828959280570 21585482 111 18409165472545650972 21814621 53 18114191791332473234 23081809 10 16559037056248987806 23559900 14 14979087260291190387 23576562 1 16772932839685706493 328310 630 18059861679045255417 3383291 50 11025800894497799384 397830 11 18262246606727138986 4093350 32 18411700959713215390 4169191 19 18201725045779959200 437815 12 12247683777289028066 44555599 121 18201720626733391192 4616759 239 17240206538770192257 504579 68 16702302356348590548 504843 32 17917428769567579863 5104073 3 15792312486489119711 5718773 13 9295286149236913436 6201320 82 17988096486434678561 6328613 192 18201717340703575373 636775 72 18259982665035841397 9689198 14 18334860515415385320 9953998 17 16732703835798202957 999808 66 8935000377949417937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 26.88 2.75 1.6 35.7 2.01 0.11 20.66 0.39 1.47 -0.18 -3.51 -0.3 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 12 35 67 48 93 42 75 38 88 17 23 22 15 53 24 3 36 39 58 18 44 66 41 85 5 60 71 54 1 52 19 25 76 70 80 50 82 55 86 74 11 64 32 81 27 37 46 26 72 92 68 43 34 7 29 31 16 84 13 69 20 30 62 6 28 56 90 78 9 47 79 65 51 91 8 45 40 49 59 14 4 77 87 83 63 21 57 89 61 10 33 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 13 0.27 14 0.27 15 0.3 16 0.54 17 0.09 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 0.09 24 0.1 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 17 18 19 20 21 22 rings 6 23 24 26 27 28 29 rings 6 7 8 9 10 11 12 rings 7 1 6 19 21 23 24 25 rings 29 0 0 0 0 0 0 0 1 4