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-2.4379 -1.8379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01407E3700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18123469638811168495 10462674 125 14470437989676661078 10595046 47 18335423499918481556 11524674 6 16917347026869226423 11545043 162 18060133254085562242 11796584 16 18201158750585220726 11991303 11 18263913364182253535 12107183 9 17975974255000086472 12236239 1 18113340769511856961 12616971 3 17531519885221980936 12788726 201 18262512727411960203 12969540 114 15864073165496264194 13167823 11 18408603652099302714 13583140 156 17703211988637049856 13690498 29 18272091651042901847 13782708 43 17274531135710293375 14251757 5 18342174419339681545 14347332 77 18340483460671606455 14790565 3 18048880689094741297 15042514 8 18410575111482623499 15183329 4 18337674096925240828 15230672 131 18122908625434901822 15250474 111 18336253566399137242 17349148 13 13830119594775038160 17492 89 18337670935539258163 17818456 19 18337677391007310836 17844677 252 18410018749286613920 20101258 96 18266466584658600289 21065201 7 18342725321629938160 21703447 108 18126830827653693369 22393880 68 18413674608638248238 23522609 53 18055103035775896569 23559900 14 18271794722937540000 3004659 81 18339361843480108762 3298306 158 17774437174953096694 3610482 184 18042425602277335380 4058900 60 17836649622418966657 4073 2 18113908173762784282 4214541 1 18338797819019978792 44062 13 18272366451635243775 497634 4 18187363246625753175 504579 68 18335422378779030846 508706 21 18060700589353944487 5104073 3 18343862225485677418 559249 180 18267298742376332955 59755656 520 18266451024124137557 613672 6 17835774754528538067 633830 44 17531251625828108448 6700243 42 17700730420805626197 70251023 43 18120655988133131841 7970288 3 17979632661110253655 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.85 14.69 3.91 1.2 12.73 0.95 0.02 2.75 3.31 -6.26 0.48 0.53 0.26 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.808 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 32 34 5 36 16 29 13 21 18 38 31 4 12 39 11 27 40 19 9 20 24 17 30 26 28 35 1 7 23 14 33 8 37 6 15 22 10 25 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.36 10 0.41 11 0.1 13 0.08 14 0.48 15 0.31 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.37 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 3 cation 3 17 22 23 hydrophobe 3 2 4 10 cation 3 4 5 14 cation 6 11 13 16 19 21 25 rings 6 12 15 18 20 24 26 rings 6 2 3 6 7 8 9 rings 6 4 5 10 12 14 15 rings 27 0 0 0 0 0 0 0 1 3