46861529 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 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 28 31 10 18 14 15 18 10 16 44 7 17 24 8 25 10 11 12 13 36 37 38 34 35 41 33 39 40 19 20 23 42 43 21 22 18 45 46 21 47 22 48 49 50 26 28 25 27 29 31 51 30 52 53 32 54 32 55 56 57 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 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 0.5198 -5.7333 1.8371 0.7363 -4.235 4.3394 5.4473 6.2086 -6.6488 -5.4976 -6.57 -8.0072 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0.561 -1.034 -1.5189 -0.181 -0.1817 2.0644 2.3662 0.3661 -1.4966 -2.0225 0.4986 -0.364 -2.1153 0.0467 -1.6241 0.537 -1.1038 -0.5176 1.3596 1.4557 0.9093 3.0022 1.9701 2.7794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CD900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10049733 135 18189072965458029824 10622 236 17486513738987665186 11136131 41 17901108517198690873 11411753 29 17677331749469722202 11456790 92 18337656578550089969 11646440 116 18333725823330854999 117089 54 18052252084305231006 12166972 35 18131066026374654421 12422481 6 16877665681860527265 12516196 113 18408886226424162934 12539745 222 17677604449606986650 12788726 201 18337386149580267880 13150687 139 9943529648152966776 13383668 262 15410052838583142755 13533116 47 17989488506851625206 13631057 29 18343016731810275636 13782708 43 18272653399154611943 14068700 675 18271529792543676498 14955137 171 18408609149731444155 15021287 119 17894631414647209901 15347590 135 18337965511094734664 15420108 30 17026012714245967044 15927050 60 17833548999053014502 19301679 30 18263076785293065214 19309040 13 5110572463838900650 19315092 285 17559973163390573618 21033648 29 16515685589166349867 21344244 78 17385437692451102857 21639891 77 18336553832084848521 21703447 108 17687752640455661711 21792965 20 18125191349217781523 21987483 16 17686336470513535467 23522609 53 17985797493641248749 23559900 14 17560518383861466711 25269216 80 18117259554488517510 27425 322 6555405418557856468 3411729 13 17970914354155860352 345986 75 18341622554780915930 397830 11 14851893487384001199 4112364 45 14707500122575433705 439807 62 17775567559059016335 46194498 28 15626221273921445510 6086070 43 18408613552684748309 6697151 62 18262256434419304077 9981440 41 16593681796099101548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.75 17.33 4.96 1.98 19.99 6.52 -0.82 -22.77 -2.08 -1.15 -3.64 -1.96 0.47 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.491 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.3 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 36 38 125 134 99 18 96 117 90 29 27 152 107 20 142 123 97 47 48 45 40 14 12 122 80 105 64 42 43 24 129 81 67 61 30 115 57 132 110 145 102 77 130 120 7 26 55 116 147 150 118 60 39 63 13 2 11 106 89 124 25 98 144 28 101 141 94 151 109 137 34 70 143 84 86 74 10 104 146 79 133 19 121 111 138 59 113 100 51 44 73 140 75 8 3 136 46 135 95 53 33 92 83 32 50 66 52 54 108 78 82 41 103 88 87 139 49 6 71 56 15 119 23 76 9 114 126 112 131 4 21 68 22 62 85 69 31 58 17 91 128 148 65 35 127 5 149 16 93 37 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 0.57 14 0.12 15 0.48 16 0.12 17 0.32 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.18 24 -0.15 25 0.23 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 4 -0.48 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.31 7 -0.42 8 -0.23 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 donor 4 9 11 12 13 hydrophobe 5 1 23 26 28 31 rings 5 6 7 8 24 25 rings 6 14 16 19 20 21 22 rings 6 24 25 27 29 30 32 rings 32 0 0 0 0 0 0 0 1 2