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-3.2997 4.0666 3.7226 4.069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039676B300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.8224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18337110068597203988 11007060 377 18113612374848672844 11456790 92 18263933293084435571 12218070 45 18411415099257974794 12608794 3 18114759161128579241 12788726 201 18127706021988263109 12977781 61 17059509421731755788 13540713 5 18262533605464432580 140371 6 18335704970284383014 14068700 675 18059845225822227013 14279260 333 18338500968266532078 15021287 119 17749113270771687596 15264996 142 18187655690875364067 15297060 5 18200870669890481841 15420108 30 18049718512348526433 16087824 20 18188195516962156349 16112460 7 18267869380864162921 20642791 13 18342173332823933262 20764821 26 18265920006772319277 20775438 99 16615006901583028583 21133410 38 18057324981999510707 21236236 1 18411695461279025614 23559900 14 18044365257048546666 255183 313 18264493888567012224 3493558 16 17897163743822159861 4144715 1 17534061045272411698 4403749 210 18117554033798414152 46939830 39 17530957037936689349 6376802 137 18060133275892857665 6700243 42 17199419175658554399 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 803.32 15.84 5.91 2.3 23.59 0.13 0.42 -3.74 3.37 -7.74 0.81 -2.96 1.75 -5.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1739.292 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 100 9 42 10 84 52 91 53 61 98 95 45 8 97 87 35 75 81 44 47 90 31 46 73 68 58 92 23 40 94 2 67 80 96 12 60 38 69 33 77 86 27 62 56 18 24 37 29 16 20 22 93 64 88 15 43 70 54 63 76 74 89 26 55 25 32 78 71 34 99 65 28 19 14 4 36 11 66 51 13 82 72 49 57 39 50 79 59 7 85 48 21 83 41 30 6 17 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 1.45 10 0.18 11 0.27 14 -0.18 15 0.45 16 -0.33 17 0.36 18 0.36 2 -0.68 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.14 26 -0.01 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.14 39 0.28 4 -0.65 40 0.14 41 0.28 5 -0.36 53 0.27 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.4 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 -0.81 8 -0.85 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 5 9 14 16 19 21 rings 6 19 21 23 24 27 28 rings 6 25 29 30 33 34 37 rings 6 26 31 32 35 36 38 rings 6 7 10 11 14 15 16 rings 6 8 10 12 13 17 18 rings 41 1 1 0 0 0 0 0 1 1