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-2.3441 -1.636 -0.0724 1.547 0.4699 1.8664 -0.8903 0.5456 -2.0651 -0.2932 1.9527 0.5908 0.4588 -0.8718 -1.1766 0.0049 -0.7758 1.602 -0.192 0.9986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008F027400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17918273147505303636 106641 1 18131632291826679817 10939801 23 18269555104131010910 11273773 118 8574436461012230197 11408170 132 9511457862985737002 11646440 116 16128657453466593152 11724838 91 18334576867813119876 11963148 33 17477202099856101863 12596602 18 18410572856181746712 12838862 33 18342738482654794789 13177829 20 18412262848593118152 13533116 47 18114464453869157138 13668630 136 15864077584980824945 13782708 43 16950562147656867004 13964095 4 7997971271416973028 14211702 104 18334304157936856034 14251764 18 18260268568798274534 14394314 77 18334859390186993777 14461889 52 17917714587029733558 15021287 119 17240488013556712941 15064981 194 12390644555665187416 15183329 4 9439404623031179638 15352257 5 18408038516039144234 15716309 27 18186521003391398372 15728490 51 18409165524432625162 1768 4 16056590002678888656 17780758 139 18413387644772383239 19377110 9 18413105061567607190 19611394 137 18060142076190773522 20028762 73 18334295340812232514 21130935 74 18411137992300427930 21223535 225 15430306993754389733 22224240 67 17203888548237816189 23559900 14 18342454885669445345 255183 313 16988558026264099134 2838139 119 11311782786381409398 3663271 9 18411138009448044600 38570 142 11815898950605057756 392239 28 18271536359369369761 397830 11 17917139615341336656 4058900 60 10303821985713059804 4760202 70 18117842320608126438 5104073 3 18202280333585713952 5758199 1 15698000717223493501 59682541 35 17704069616064567097 5969126 39 17095517388106930805 68570916 9 18334861661987550444 9689198 14 13254801234957688027 99344 41 18335419028625885786 9953998 17 18131354107501526985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.56 24.51 2.8 1.21 18.48 1.82 0.14 7.85 -7.94 -3.29 -0.45 0.35 -0.01 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.104 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 41 144 60 141 33 135 138 80 82 2 47 106 121 117 123 74 15 140 96 79 142 72 52 45 75 108 128 51 107 62 18 65 112 22 57 61 115 25 9 44 28 78 104 43 131 97 103 137 49 132 58 46 76 93 53 139 92 12 69 95 143 27 127 64 110 91 68 6 71 30 29 134 98 67 55 14 19 84 126 119 109 10 23 7 105 90 16 17 122 94 86 66 70 21 118 88 99 56 24 48 8 124 11 85 37 136 32 4 31 89 73 129 100 81 5 59 35 116 113 102 3 77 125 13 20 34 120 36 40 54 63 42 83 38 133 111 26 87 130 50 114 39 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.5 11 0.5 12 0.3 13 0.3 15 0.57 16 0.3 18 0.56 19 0.3 2 -0.57 20 0.57 21 0.57 22 0.06 23 0.12 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.45 3 -0.57 4 -0.57 5 -0.96 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.66 8 -0.55 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 8 donor 6 23 24 25 26 27 28 rings 6 5 6 10 11 12 13 rings 6 7 9 14 16 17 19 rings 28 1 1 0 0 0 0 0 1 2