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-0.2453 -0.1009 -0.4299 -1.3278 0.4719 0.2292 -1.5762 -0.002 -0.9035 0.2043 0.7503 -1 0.5499 0.092 -1.6585 -1.1124 1.4371 1.0131 -1.0427 1.5692 2.6479 2.6614 3.0774 0.6588 -1.0081 -2.3094 2.439 1.5923 -0.5401 -0.7605 0.8759 0.9178 -2.2888 1.7431 -1.1385 1.2993 1.6895 -1.4849 -2.5964 -1.6366 2.4788 1.1331 1.3509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341FEC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.1201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385722469919988597 10165383 225 18202570596978557611 10369192 42 18411138035107507319 10906281 52 17604158103415761634 10952577 141 17988363660114142305 11578080 2 18342179925604397159 12082328 90 18338231669891227430 12120059 9 13190340171895304881 12390115 104 18333445447924073771 12838863 1 9222936063985387825 13165053 103 12247689292016435333 13726171 33 18410291410742715362 13974486 7 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18343582979561043990 5718773 13 8934990478112967617 57527295 17 18200859760152095994 5758199 1 18040155097696491936 5937810 71 18343867722891510656 6201320 82 18117574027641752796 636775 72 18263640822500901168 6691757 9 16443621411234104362 6703917 75 18408888455929427867 9689198 14 18412268302600366257 9896288 288 18334581291414047259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.7 27.12 3.8 1.66 44.06 0.22 0.09 32.09 0.28 -8.1 0.93 0.25 -0.12 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 13 96 23 67 90 27 91 127 122 22 99 106 68 19 28 64 59 43 115 32 42 131 98 5 137 69 88 112 9 141 133 124 95 110 130 72 51 97 34 7 56 63 117 80 104 76 107 135 77 114 83 126 16 36 85 4 73 10 136 108 139 6 92 128 93 87 81 31 37 53 21 123 25 61 113 109 74 44 35 84 121 45 118 55 14 58 94 17 101 54 125 30 138 41 33 40 116 140 70 50 120 15 132 129 49 24 66 89 119 12 111 18 2 52 3 100 71 103 46 60 75 29 26 20 48 79 39 86 65 105 57 78 62 38 134 82 102 8 47 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.08 21 0.57 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.57 3 -0.36 30 0.18 31 -0.15 32 -0.15 33 0.06 4 -0.57 48 0.15 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.66 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 20 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 26 27 28 30 31 32 rings 33 3 3 0 0 0 0 0 1 9