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-0.8058 1.037 0.071 0.6763 0.2215 2.4998 2.6168 3.858 2.3547 1.886 3.5129 1.255 -0.4267 0.5982 0.6315 0.022 1.3982 -0.2463 1.0733 -0.1802 -1.2007 0.2671 -1.3076 -2.8161 -2.369 -2.7699 -1.4064 1.8812 -1.5583 1.7191 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435CB2A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18409731793989662471 10169797 241 17318176387055566747 10577160 103 18043553766591883118 10928967 22 18187078473373356227 11211813 15 16010462247104206686 11488393 25 18046356493670102008 11796584 16 18269556039932487510 12422481 6 13757811264714684642 12549972 3 17486465141152882816 12553582 1 18040150726068696345 12623949 98 17917154999761327206 12633257 1 15913323615287271959 12788726 201 17969778593098856833 12969540 114 14418433104122159118 13103583 49 17274840038179318787 13257819 101 11675173578853878266 1361 4 18339364038209131270 13690498 29 17967534567275808189 13782708 43 18272932705014757670 13911882 115 18270674385065612546 13911987 19 14058159362995497902 13965767 371 12175085193311858521 14114206 34 17530682104759229655 14251757 5 18115589236647062069 14251764 30 18341895181893310302 14950920 106 16630245913404797667 14951699 99 10807635810679214458 15163728 17 8502660294152510351 15537594 2 17748828493154816555 17492 54 15791451538782844043 17492 89 18122345950670175399 17909252 39 18337402642186489628 20775530 9 18335420192773104131 21401589 2 9223229650732183431 22393880 68 17749100084852635565 23379529 103 18410864234910384662 23559900 14 18410849945638528413 2838139 119 10881690138927867370 3459 39 9295011189588811479 437795 51 17560239249800006376 46194498 28 17466808377087834283 463206 1 18187090593776112587 613672 6 18265876121060258319 6823239 73 18410567405298750275 7918774 8 17560256734010884830 7970288 3 18411419535722438727 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 571.07 12.27 4.6 2.17 0.79 1.94 -0.98 -15.75 3.09 3.17 0.99 -1.83 0.13 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1174.334 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 56 39 62 50 73 38 72 23 18 69 43 16 36 78 17 10 5 35 76 37 54 74 33 42 25 24 30 7 49 66 64 71 19 26 67 70 52 6 44 55 31 58 65 61 32 28 22 46 4 53 51 8 75 15 9 60 59 29 20 47 48 40 27 14 21 3 34 2 45 12 13 63 77 57 41 11 68 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.45 10 0.36 11 0.23 12 0.49 13 0.58 16 0.66 17 0.57 18 0.23 19 0.28 2 -0.45 20 0.2 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 38 0.37 4 -0.43 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.59 8 -0.65 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 18 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 11 14 15 hydrophobe 4 19 21 22 23 hydrophobe 6 24 25 26 27 28 29 rings 7 1 7 9 10 11 12 13 rings 29 3 3 0 0 0 0 0 1 2