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4.6202 2.2125 -3.3008 4.2125 6.0283 4.4514 6.2763 5.8853 4.3116 2.7311 7.0762 4.5022 3.6119 1.3703 -0.0358 -1.0316 -0.3813 -2.3841 -2.7337 -1.7229 -5.0237 -5.0187 -4.5641 -5.5365 -5.5224 -6.0275 -6.0208 4.801 6.2163 4.2189 3.7701 5.6897 7.3282 5.9845 6.5624 4.9127 3.2695 2.0794 2.5304 2.432 6.9591 7.0401 8.0857 4.2271 5.5467 3.7745 3.8718 1.8389 -0.7588 0.3581 -1.9701 -2.9519 -5.5534 -5.5324 -6.4172 -6.4054 1.6632 0.5175 -0.192 -0.3666 2.2097 0.4993 -1.7405 -0.2704 -2.7035 -1.2131 -2.6505 0.6226 -1.8371 -0.4882 2.0376 2.317 1.3046 1.3356 0.9306 1.7642 0.9227 1.3961 1.8066 -0.6598 0.0065 -0.0559 -1.9648 -0.6433 -2.6047 -1.9435 -2.0889 0.722 -3.7319 -2.4557 -0.8651 -1.1759 -3.2678 -3.073 0.4786 0.5534 -1.3897 -1.3616 -2.8862 -1.4492 0.3034 -0.4674 2.7381 2.2691 3.3508 1.6756 2.8929 0.5977 2.0609 2.1764 0.5551 -2.4995 -0.1456 -3.6157 -2.4369 1.0034 -1.5631 -2.6539 0.3604 -0.0535 -1.7741 0.7254 -0.0847 -0.454 -1.2745 -0.9623 1.3935 1.1225 1.019 0.8448 -0.3628 -0.6891 -0.2804 -1.1687 0.9948 -0.7872 0.4855 1.3714 -0.3979 0.8291 -1.6682 -0.4794 1.9658 0.6575 1.8808 1.5836 -0.5072 -0.1518 -1.2793 -2.1356 -1.5818 -1.8622 -0.2109 2.2981 1.7183 0.3663 2.0872 1.2315 1.528 1.7735 0.5925 1.6454 0.6159 -0.6881 -1.2109 0.5967 -2.1693 1.7327 2.3648 -2.7287 -1.4264 2.9334 0.587 2.7684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAE9B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.8088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16558756753903519713 10316853 100 18261117391801759314 10319926 262 14549019896513203565 11796584 16 18040983043227629049 12422481 6 16917074313061361725 12596602 18 18131353016100150112 13533116 47 18201717379822686688 1361 4 18191031311816097531 13782708 43 18186239537052101448 14211702 104 18410581707708689627 14251740 57 18410859862886417258 14556957 393 13695857126333182263 15352257 5 18261397775197146787 15510800 12 17822865315703295395 15721738 202 18059858342409723834 15799311 1 18340222859098550982 19377110 9 17561084734674696933 19958102 18 17458344195248930011 20691028 202 9150905992255894655 21033650 10 15936681580869709117 21599406 157 17313105228568976022 21623969 137 18334572481791537658 22122407 14 9799151659417567575 2303208 19 18114178657179666997 25122255 55 18187367648993721787 25269216 80 15936697034304289019 2748736 6 8718540580461920194 2838139 119 8790887376064682595 3383291 50 18410292540398748626 3680242 22 17132115770803911128 392239 28 16200433580748434025 46194498 28 17967811665850149652 474113 269 18059007406979610319 5104073 3 17775012275379489353 6431902 208 18411699881180434811 7237137 82 12540990615932430361 86090 222 18187083979415512570 999808 66 18272935986084857382 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.55 19.82 2.98 1.85 5.43 0.91 0.38 13.06 -2.22 1.3 -0.41 -2.2 0.2 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.909 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 99 71 43 25 45 77 152 120 42 51 16 125 113 10 140 147 85 36 110 64 97 49 131 81 62 112 53 119 122 79 106 153 109 151 127 157 13 124 114 101 11 128 3 90 80 86 133 92 24 132 70 7 137 105 22 134 15 35 4 107 54 135 88 130 46 69 84 143 138 14 150 74 21 144 83 123 76 104 115 20 59 89 5 37 63 145 111 57 61 39 33 50 19 126 31 27 142 154 44 121 116 141 87 30 67 146 66 82 68 94 12 28 102 95 117 93 6 98 55 75 29 149 148 52 17 1 48 155 72 18 40 78 139 34 41 136 47 23 129 65 60 9 96 8 91 26 156 100 118 56 38 58 108 32 73 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 12 0.27 16 0.3 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.1 23 -0.15 24 0.09 25 0.1 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 18 19 20 21 22 23 rings 6 24 25 27 28 29 30 rings 6 4 7 8 9 10 11 rings 7 1 6 21 22 24 25 26 rings 30 2 0 2 0 0 0 0 1 4