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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 0.3952 2.9653 3.0448 8.782 1.268 2.9405 4.8779 0.7058 -0.5107 0.0141 1.6294 -1.9167 -0.5188 2.574 3.5466 -2.0648 -3.0429 3.5877 -3.3391 -4.3171 -8.1451 -4.4654 -9.5119 -7.371 -7.8121 -9.185 -8.2081 -5.7708 5.5531 -6.8674 6.8506 4.9213 7.5162 5.5871 6.8846 9.4027 0.5647 -0.414 0.0727 1.2544 1.7558 -0.6392 -1.486 4.2412 4.1066 -1.2191 -2.9367 0.0209 -3.4392 -5.1853 -7.6812 -10.0954 -10.0995 -6.2863 -7.6481 -7.8491 -7.1054 -9.1393 -9.9503 5.3889 -8.6945 -8.8234 7.3494 3.9076 5.0929 7.3423 8.8666 9.5349 10.4033 3.8167 4.2284 -0.922 -2.3803 2.8553 1.1593 -0.1734 1.7539 2.6793 3.546 1.4437 2.0625 3.2849 3.2199 2.2219 0.68 2.8853 -0.0611 0.1202 2.3254 -2.2213 0.9429 -2.8821 -2.8073 -4.267 -4.3171 -0.7041 0.3695 -1.3575 -0.1143 -1.2852 -2.5947 -2.4502 -3.7596 -3.6874 -3.6105 0.8973 3.2286 4.6132 0.5957 2.2919 2.217 3.7772 2.7721 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18259984877007640154 10883706 17 18261114075406439958 11409948 8 18342163493971165226 11411753 3 18263623170233255389 11621639 183 11671772793667998461 117089 54 18410579474568619995 11828532 37 18262243316824505139 12013929 27 18040718056314000447 12013929 94 18410294697494781758 13782708 43 18409453609464426277 13974486 7 18334286582778103011 14359421 15 17748821900386006915 15152005 304 18339372876677066847 15183329 4 10810213006294886868 15347591 1 18408604755891074445 15455200 90 10735592570986220386 15950262 2 10807931561857588045 16990366 60 18410293609686368259 19303781 99 18410000044693458823 19841028 212 18409451388158855369 2026 5 18114179688157019043 20721686 146 9655576318312737059 208703 8 18408317779113290183 21130935 74 18339928233850137665 212700 22 18337665321906953910 21344244 78 16558758918567407177 21585483 132 17968371256289988130 21987483 16 18408598159669438714 22899556 10 17405695369681527008 23569943 247 18336550430902682635 24983565 74 18266732657946910535 393628 194 10087632685850985035 406291 66 18334858320745678079 439807 62 18335706027025250869 4461854 278 17561081402123481190 50009960 94 18412825794331031943 5718773 13 18408605851222551543 6201320 82 9439126502535684391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 30.64 7.07 1.39 20.06 1.96 0.51 59.28 5.93 -0.34 3.21 -1.05 -0.9 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1505.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 102 110 65 69 105 27 112 100 41 44 63 29 94 28 87 61 25 81 84 42 59 76 6 80 78 31 20 109 17 77 50 73 21 14 108 89 106 37 104 82 72 39 49 71 67 57 19 86 95 111 30 10 68 92 98 26 51 101 43 62 79 54 11 64 12 33 56 22 107 55 13 70 88 46 113 85 96 60 74 35 16 66 38 53 97 58 8 18 90 83 45 99 93 5 91 32 23 52 48 7 3 75 34 47 15 40 103 24 36 9 4 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4