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2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 75 76 77 78 5.8342 0.7107 2.6562 -2.3157 4.7801 -4.8368 -5.3458 0.4473 -4.9054 -1.5764 5.4011 6.4103 5.9253 7.7889 7.3049 8.3029 4.0456 3.4539 2.1065 1.7963 -0.2204 2.7697 -6.0746 -3.945 -5.8012 3.1725 -4.4286 -2.5609 3.3173 -7.3404 -6.8404 -4.7356 -8.3556 -8.1117 4.2642 4.1194 -7.6634 -6.6384 4.6651 -5.0129 1.481 5.9556 5.2723 6.0942 6.4939 5.9827 5.2274 7.7366 8.4971 7.224 7.6736 9.2603 8.4924 4.1469 3.3579 3.368 4.1021 -1.8724 -3.891 3.0093 -5.3436 -3.7083 -9.3571 -8.9253 4.4278 -7.2025 -7.3922 -8.7442 -5.6102 -7.2966 -6.8665 0.6942 1.7181 1.1139 -5.0101 5.7415 6.7652 6.2769 -4.5261 2.1211 -1.564 -1.3135 -2.9125 -3.7751 -2.7236 -0.4294 -0.2252 0.8787 2.8995 1.9387 3.4233 2.58 4.0621 3.1072 2.2182 1.8046 1.1501 -0.1615 0.6993 -1.2153 0.4896 0.3832 1.5747 -1.8872 1.4855 -0.1164 -1.5683 0.2611 2.4771 -1.4327 1.1695 2.2611 -2.5895 -2.9084 -0.8888 3.6658 -3.2597 -2.6763 -2.2593 -2.2176 3.7619 1.6392 1.0232 2.6006 4.1615 3.4045 1.8474 4.9724 4.3673 3.619 2.2642 1.3451 2.907 2.6791 1.0945 1.8479 2.1641 -1.0533 -1.3902 -1.4639 1.0384 2.9479 -3.4252 -0.7593 -1.8456 -0.9501 3.743 3.6012 4.5864 -2.1996 -3.3078 -1.7975 -4.6045 -1.1515 -2.3505 -2.6262 0.2118 0.7001 2.8141 0.0687 -2.0952 -1.3669 0.5858 0.3716 -0.6056 0.3893 -0.3156 0.3275 -1.6595 0.4676 -1.5162 -0.8685 -0.4939 0.8524 0.68 0.4979 0.4628 0.4382 -0.4742 0.1137 0.3614 1.5939 0.726 0.1981 -0.7965 -1.0255 0.6629 -1.3883 -0.7123 0.1187 -0.8754 1.515 -1.9224 1.5484 0.2804 -0.5889 3.2236 -2.5052 0.3533 1.3311 -0.2721 -2.3838 -2.072 1.1894 0.8708 -0.9095 -2.502 -0.7197 -1.5445 -1.1505 -1.0015 1.5101 1.3745 0.4664 1.374 -1.7044 -2.287 -1.7631 -1.1161 0.3407 2.421 -2.9057 -1.4727 -2.1008 1.9127 2.4212 1.001 2.4661 3.4299 4.1443 -0.8725 -2.6325 -1.781 -3.4671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095FFC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.3453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18413108381387610983 11443803 9 18269545200384806632 12522641 33 18408608089576226676 12539765 74 18262809587721193412 13540713 5 18129111022029552856 13782708 43 16773497959615444871 14118638 360 18339357569771280359 15001296 14 18334570227197893155 15064981 113 17345462701462287333 15064986 266 18342182172699649147 15183329 4 18265045852579574443 15276724 80 18261952951576702589 15347591 1 18410295822064582923 15444296 9 18040428906948429372 17899979 129 18408606950745137938 21781055 127 16988013678800467081 23522609 53 18129683910410897945 23559900 14 18202274776151175531 255183 451 18125443017369819294 3004659 81 18342737365050577443 3383291 50 18201708532865764415 3411729 13 18335139804649537128 394071 54 17603585244223936333 4073 2 18260831539873319155 4197921 191 18411414004411086361 9831232 110 17844527704234681479 99344 41 18411419557597987412 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.77 27.19 5.68 1.95 23.24 1.16 0.4 -16.57 -9.64 -10.52 -0.63 -1.58 1.23 -4.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1765.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 464.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 49 121 80 112 59 83 44 115 65 81 87 124 47 99 114 102 41 29 60 52 96 94 95 42 30 125 106 12 91 111 51 84 118 20 75 38 11 74 123 54 78 58 15 128 61 79 126 97 45 43 117 131 23 70 72 31 55 76 66 77 120 48 37 130 57 92 86 40 110 32 33 119 127 39 73 26 89 88 68 8 107 71 17 122 62 85 28 108 34 90 113 35 56 18 69 100 63 103 10 101 67 50 82 25 22 27 104 105 2 116 129 93 19 36 5 21 16 46 109 9 98 14 64 53 3 7 24 13 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 -0.49 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.15 24 -0.24 26 0.08 27 -0.15 28 0.71 29 -0.15 3 -0.36 30 -0.14 31 -0.14 32 0.32 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 0.14 38 0.14 39 0.18 4 -0.57 40 0.66 41 0.28 42 0.28 5 -0.36 58 0.37 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 75 0.5 8 -0.57 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 6 7 40 anion 5 2 8 19 20 21 rings 5 9 23 24 25 27 rings 6 11 12 13 14 15 16 rings 6 22 26 29 35 36 39 rings 6 23 25 30 31 33 34 rings 42 0 0 0 0 0 0 0 1 3