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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 4.0551 3.5537 0.2445 0.4675 3.3634 -0.4462 -1.0779 2.0083 1.3071 3.5649 2.2067 1.3341 5.68 -0.0016 1.8051 0.8743 5.4741 6.4968 6.383 0.4657 -1.0046 -2.1418 -0.0483 -0.8369 -3.1114 -1.8065 -2.9438 -4.2914 -1.6587 -1.6333 -4.2869 -5.4334 -5.4244 -6.5709 -6.5664 2.1113 3.9469 4.2221 0.398 1.7589 2.5015 0.1265 1.6785 7.5205 6.093 6.566 7.3967 5.8499 6.472 6.413 4.7266 5.2792 -2.2731 0.0364 -0.0518 -1.6769 -3.6901 -1.4406 -1.178 -2.7112 -2.5332 -0.9477 -1.972 -3.4047 -5.4538 -5.4209 -7.4601 -7.4521 -1.6504 -3.0591 -2.6171 5.2479 -0.6113 2.0856 4.6045 -0.8542 0.4628 0.8471 1.4446 -1.9872 -1.5833 0.817 2.7535 -1.525 -1.3418 -0.4432 -2.9249 3.0161 -0.1047 -0.3544 4.3668 -0.7467 -1.2459 -1.6383 -1.8879 -1.5056 3.5344 5.9327 -2.539 -0.7229 -2.7897 -0.9735 -2.0069 -1.1226 1.1223 1.2488 -2.2102 -2.9853 3.5248 -0.7314 -1.1809 -0.4514 0.5487 -0.5442 -2.9111 -3.7543 -3.1581 -1.5775 -2.0077 -0.3095 0.1436 -0.5591 -2.2986 -2.1364 -2.5855 6.2308 6.6642 5.8994 3.141 2.7279 3.9381 -3.1582 0.0867 -3.5941 -0.3641 -2.2019 -1.0196 -0.9216 -2.1603 0.7432 0.0843 0.5865 -0.8882 0.64 0.5116 -0.0457 0.1149 -0.1352 -0.2259 0.7427 -0.0523 -1.5048 1.2727 -0.8413 -0.4536 0.1941 1.2168 0.4489 0.0417 2.4437 0.9077 2.9028 2.1348 0.1118 -1.6964 -1.1075 -0.8252 0.2813 -1.5927 -0.4861 -1.4231 1.6976 -1.0354 0.7298 0.3971 -0.0611 -0.3585 -1.465 -2.1567 -0.4482 -0.6289 -1.9309 -0.0364 0.0254 -1.5213 1.7944 1.722 1.5668 -0.5107 3.0638 -3.03 3.8591 2.5077 -2.142 -0.4352 -0.9254 -1.1703 -1.8869 -2.6643 -0.9703 1.0071 -2.3224 -0.3543 -2.0206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396627000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.5515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18339090268271634289 10930396 42 18119219949107337704 11115154 58 18411134719819905721 11991303 11 17829050905642490956 12160290 23 17688629011267924816 12166972 35 17988079010380893219 12788726 201 18115866308812439113 12977781 61 17626952971997323774 13134695 92 18263371450076879104 13782708 43 17844538700232349246 14068700 675 17989210360405529787 14117953 113 18201722825767437087 1454969 45 18271250508438286094 14556957 393 18115612382262504012 14681490 219 18335136458189726483 14747281 78 17971775499767845373 15021287 119 18340504317692030243 15082195 135 17832416867612874911 15361156 5 18191892053743432310 15439362 3 18050564342339969553 15775530 1 17552657854690861478 15927050 60 17686620139083371594 15975801 100 17098040647524254965 16993438 75 18194962933246822390 18222031 100 18342460352824917210 19301676 85 16324012842118756950 20028762 73 17561085817302609014 21304303 282 17678744418918855531 21344244 181 17333936348372456581 21424621 283 10881404244614698670 21583282 1 18195252346056735180 21860390 5 17972308779812827357 23536364 44 18115013126850341029 23559900 14 18265612268112947595 23929065 36 18264190428001152632 24771293 8 18201722899050562104 24771750 20 17177167362003979173 249057 3 18343018896579638343 255183 313 17907601141459785545 3103668 31 18189890925581093501 3380486 145 18196958594122594265 376196 1 17178543959726655345 4015057 19 18263931106286477931 4066623 53 18114174259207392645 437795 70 18336263453793140941 439807 62 17844522422274869959 46194498 28 18192981841844825359 508180 173 18261103072618171513 513202 73 18196663895638417582 57527293 21 17984442762725541338 5969126 39 18410856521602392350 6004065 56 18267300009618480394 613672 6 18336839644936142154 6677587 24 16754033480914122197 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.58 13.35 6.31 1.9 0.58 13.67 -0.71 -16.78 4.9 1.35 2.41 1.49 -1.14 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1484.948 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 17 18 16 3 11 15 14 13 8 9 19 7 12 2 4 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 -0.15 23 0.54 24 -0.15 26 -0.15 27 -0.15 29 0.3 3 -0.68 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 41 0.15 5 -0.6 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.62 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.41 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 22 24 25 26 27 rings 6 28 31 32 33 34 35 rings 6 6 9 11 14 15 20 rings 35 2 2 0 0 0 0 0 1 1