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2.1323 -3.3163 -0.2501 -0.4532 1.1664 0.1162 1.5406 -1.3544 2.1561 -2.6063 -3.0952 2.981 -4.5538 -4.0456 -2.3085 -4.3575 -2.7837 -4.8326 2.7459 4.0449 -4.7048 -3.6824 3.5815 4.8803 4.6486 6.5349 -0.348 -1.5139 0.0595 1.2504 1.8776 0.0912 -0.5235 2.2208 1.8898 1.4085 -5.5566 -1.3205 -4.9989 -2.1539 -5.818 -3.7386 -5.1679 -5.3403 -3.582 -4.1352 -2.6755 1.9173 4.2952 3.3957 5.695 7.2459 7.0781 6.1652 -3.2033 -1.3805 3.7169 -2.8796 -1.6592 -0.6899 -2.0957 -3.9065 -4.9154 -3.3078 -4.4564 -3.9294 -2.8528 -1.6221 -1.2275 0.0783 0.4322 3.9759 2.6188 0.9431 0.4855 2.2127 1.7552 1.33 0.6307 4.1728 5.1019 2.435 1.7357 2.6379 3.8636 -4.4708 -5.1687 -5.8468 -2.5204 -4.0864 -5.2836 -3.6606 -4.7323 -3.5613 -0.7793 4.1017 0.6561 -0.1598 2.8691 2.0558 4.1423 5.1414 3.3917 4.9895 6.0798 5.1083 1.1832 -0.0531 3.1346 1.8295 3.0335 4.7739 4.0071 -1.5164 2.0424 -0.7751 0.5788 -0.3095 -0.125 -1.4428 -0.7519 0.3937 -0.7578 1.7367 1.5966 -0.824 0.9118 -0.7161 -0.3783 -0.2909 0.6304 0.2788 0.3839 -0.8115 0.7123 -0.4832 -1.3285 0.5848 2.1509 0.0422 -1.4918 0.4215 -0.6168 0.1549 -1.6915 0.5096 0.1179 -1.5085 -1.0646 2.4546 2.1383 1.2886 2.5661 -0.8301 0.1996 0.7359 -1.4067 1.3065 -0.8288 2.6659 2.3682 2.583 -1.0431 0.2384 0.4733 -2.0163 1.3865 -2.3023 1.1315 0.0836 -0.119 1.1759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D8FF00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18410295800135519982 11059845 2 18196344054013745168 11434127 23 18126566949675277956 11476731 118 16972237146920869864 11476731 47 17833819483794899981 11477941 20 17409642594827677158 12107183 9 18335124390233386770 12655364 131 16665102674389494824 12788726 201 18122897887604763359 13398642 44 18197788704491347785 13583140 156 17463410517671519827 13617811 41 18339906213415881861 13947947 63 18198032912031893992 14114206 34 17983272001272810781 14251764 75 18341622468803221705 14790565 3 18410293588522982532 15064981 113 18059291084883368182 15439362 3 18411424978030824508 15463212 79 18409727400069534441 155225 5 18268147750485521156 16067689 134 18336551517824534204 161222 10 18264509419127180724 21033650 10 17755883140495263972 21987483 16 18117859728991980753 23559900 14 17342941438966794253 245318 6 18336274427171137325 4760202 170 16750705843544893021 5171179 24 16679501001887618139 53794403 172 18125726682225781141 550186 7 17984150528702247972 5776283 40 18196118598084239270 6034566 193 18272099262331865281 6201320 215 17981320407622676936 7288768 16 17968093187253822514 9849439 229 18410297999322747837 9980921 221 17901407889678274276 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 12.08 8.69 1.54 2.25 2.08 -0.44 -22.85 -0.59 1.18 -1.51 -0.2 0.53 -4.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 47 6 20 48 12 85 1 44 86 75 34 28 79 63 5 57 24 82 54 49 67 42 2 60 74 8 40 61 16 36 64 76 68 43 59 31 38 15 81 69 11 50 73 51 83 18 55 21 77 78 26 30 46 45 37 7 66 13 17 39 41 80 65 72 32 58 14 62 70 33 56 87 22 19 10 9 29 23 25 71 84 53 52 3 27 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.02 10 0.3 12 0.3 13 0.3 14 0.69 15 0.46 16 0.05 17 0.12 18 0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 41 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.41 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 6 donor 3 18 26 27 hydrophobe 3 5 7 15 cation 5 1 5 7 13 15 rings 6 16 19 20 21 22 23 rings 6 17 24 25 28 29 30 rings 6 4 8 9 10 11 12 rings 31 1 0 1 0 0 0 0 1 2