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38 1 1 11 9 15 12 39 2 1 12 5 17 11 40 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 2.7045 2.2758 -3.7349 -8.3191 0.8758 -2.0943 4.0874 6.7505 -0.0551 -0.3246 1.0936 1.9035 -1.3632 -1.54 1.8906 1.3379 2.7535 -2.0683 -3.2233 0.2702 -3.8177 -3.2359 5.1126 -4.9973 5.7236 7.637 6.1309 -4.9495 -6.1615 8.7472 7.1917 8.1732 -6.0658 -7.2778 -7.2299 -8.2014 0.2648 -0.5597 0.7069 2.4867 -1.9619 -1.2393 2.5254 1.2199 2.228 1.6225 -1.6777 -0.6476 0.0431 0.6604 -3.6155 4.3804 3.2004 4.6554 5.874 6.1692 4.9515 8.1105 7.0682 5.492 5.4986 -4.0482 -6.2209 9.3665 9.4039 7.7386 6.7076 7.6585 8.9817 -5.9598 -8.1823 -8.0352 -7.4377 -9.1591 -0.6552 0.2038 -0.5575 3.0918 -2.2687 -1.6042 -1.2516 1.3465 -2.6877 -2.7966 -1.6822 -2.0408 -2.2253 -1.9249 -1.806 -3.137 -0.8992 -1.4511 -0.8155 -3.3022 -0.2787 -0.6058 -0.3346 0.6036 0.4178 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7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.1659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18334849477681769914 10280341 67 18270667753958809240 10533779 1 18410002234832341213 10673678 19 18131073697123526414 10740516 88 10591751126202558925 11135609 201 18187639189869208699 11421887 103 18409156719170829644 11621639 254 17984698081050453903 117089 54 10231755599834722620 12895837 130 18341611572222577015 12975358 362 18118147924437903036 14359421 15 12391514157282912917 14394314 77 18260546736028571757 14931854 50 15985106301301035950 15131766 46 18342166782608078998 15347591 1 18411138061083773262 15439362 3 18342461409455853318 15840311 113 18260829272441634622 15950262 2 18408889516179084134 16994733 274 18411695499944164080 17899979 129 18271530797117637397 19438510 23 18260546744913067482 2026 5 10663829572048141956 20691028 202 18335700598271211732 21033648 29 17821453460456578306 21307412 95 12967118442036689965 21344244 78 14924235863391368095 22899556 56 17751091421018399826 23523788 1 13262665999140745536 23569943 247 9295287253613877605 24180151 46 15285626691046302884 24771293 8 18334294262864657845 25025965 108 13324923646647441908 2838139 119 18269554008972060612 3862424 121 12391219586591771821 3918712 181 18408880707291649289 393628 194 18408604798740254453 406291 66 9295288339438762396 4112364 45 17968370161294178818 44802255 64 17916312813031844382 474113 269 7853566878214597449 50009960 94 11675175790846737753 504843 32 18200878508143584894 5372103 7 18343304760121427652 563151 74 17313099731121269586 5718773 13 9655575205763278085 5776283 40 18059570334107715736 6201320 82 18341628022291179440 6327066 14 18343020008221632086 6698420 124 18259705588421769666 6712543 237 14996003242004240561 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 25.03 5.15 2.09 11.25 3.35 0.38 46.4 -2.02 0.62 -1.02 0.63 -2.11 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1491.333 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.5 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 28 46 41 20 2 37 29 44 39 33 23 48 31 45 19 24 30 42 47 8 22 27 21 36 26 7 43 18 38 14 32 9 35 17 11 12 25 3 5 4 16 6 10 15 13 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.27 17 0.57 18 -0.15 19 0.62 2 -0.57 21 -0.01 22 -0.15 23 0.3 24 0.03 25 0.27 26 0.27 27 0.27 28 -0.15 29 -0.15 3 -0.57 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 47 0.15 5 -0.81 51 0.15 52 0.37 53 0.4 6 -0.47 62 0.15 63 0.15 7 -0.73 70 0.15 71 0.15 8 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 24 28 29 33 34 35 rings 6 6 14 18 19 21 22 rings 6 8 26 27 30 31 32 rings 36 4 4 0 0 0 0 0 1 2