68028180 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 14 13 40 41 14 15 42 17 19 6 7 8 24 10 25 26 9 27 28 12 29 30 11 31 32 11 33 34 35 36 13 37 38 14 39 16 17 18 43 44 19 20 21 22 45 23 46 23 47 48 2 1 1 1 1 1 1 2 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 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 2 12 14 39 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 0.6087 1.234 -0.7901 -3.2203 4.6754 4.6241 5.2851 3.2821 6.6573 5.9976 6.6041 2.8801 1.4521 0.3848 -1.9869 -3.0845 -2.1056 -4.2594 -4.2839 -5.388 -5.4511 -6.5422 -6.5733 5.332 3.92 4.2607 5.3828 4.6166 3.27 2.5459 7.0333 7.367 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PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12247676084564295838 10319926 262 13901643908572844204 10670039 82 16298375838914879365 10753850 27 18342457028356231656 12166972 35 18186807984743159756 12516196 113 18342738520708263216 12596602 18 14620795989810274926 12670543 26 17676202472716095945 12760667 363 18413109442022805289 12954195 1 18187079508550021413 13533116 47 17917710257507630976 13668630 136 18341896294221326670 13685833 64 18343865524062725436 13782708 43 18336263543882017615 13862211 1 18342176644311984750 13914758 101 17632296753570001817 13955234 65 18055631965525858144 14123256 34 18343026575406014558 14251764 18 13542456575271222178 14341114 328 13686290280075624044 14931854 50 17749398023156949290 15183329 4 17095240294023007494 15188451 53 17275102816719959489 15475509 35 15051193181638509892 15510800 12 18271819994889437814 15519825 34 15410312434474324671 17134984 74 17676490566728403914 1813 80 17918002667703406276 18222031 100 18272654545768253420 193927 3 18272940401527242404 19784866 240 18343588447037833721 20028762 73 17918275350940240998 2026 5 18341610408873067551 20567600 234 11671778286429944915 21279426 13 18260256448211102853 21315764 119 17095241397592557079 21637258 2 18059853960978410040 21682296 61 18343024380493083903 22061861 79 18335419092801949087 2215653 11 18260263075155216743 22849339 104 16443918296300116395 2297311 6 17676205801975244117 2303208 19 17968944209880825681 23198884 109 15864070962215146183 23522609 53 18122379901553681277 23559900 14 18041559260372145901 2748736 6 8790882960938574670 2838139 119 11819271196118065510 2916195 48 11023836071850521077 3004659 81 17821727222256990042 3014063 24 17846495928679381422 312425 54 15410897348995934014 3472631 163 12468649334909153938 437815 12 18410292510291220421 465052 167 18343305889882053340 5104073 3 14548174458725410195 5364581 5 12031487935400756047 543368 44 12468638339808596599 559249 180 18273216361866184789 5718773 13 18339078169506866910 59682541 35 10735870717098921311 6438161 24 18335693957655510859 6608658 132 14996271493024118727 7970288 3 18340770356245574558 86090 222 17560537118377509390 8863177 126 18263649626561151491 960060 61 17240485810454552744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 19.94 2.31 1.36 3.48 1.36 -0.13 -15.58 -5.1 2.13 0.48 0.26 -0.28 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.79 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 165 15 77 109 110 82 93 108 104 86 39 113 43 79 51 170 9 66 55 16 122 150 133 44 30 53 80 24 119 38 139 163 148 172 34 164 120 157 135 62 97 147 50 128 59 103 25 106 70 3 137 19 46 49 183 31 94 126 29 54 48 78 102 121 161 99 142 111 40 156 98 14 176 35 185 96 11 6 5 140 57 84 81 85 130 33 22 143 178 117 4 136 151 116 138 162 75 41 73 60 145 64 65 67 76 180 91 174 129 95 72 177 32 181 152 155 20 173 101 42 92 112 175 141 184 26 182 154 28 71 7 12 21 37 27 127 115 69 83 63 169 13 166 159 56 160 179 36 149 167 58 18 90 17 131 132 168 23 118 47 134 45 68 158 153 107 171 87 114 88 105 125 61 10 100 144 8 2 146 89 74 123 124 52 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.57 13 0.33 14 0.57 15 0.12 16 -0.15 17 0.16 19 0.31 2 -0.99 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.55 4 -0.62 40 0.36 41 0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 18 19 20 21 22 23 rings 6 4 15 16 17 18 19 rings 6 5 6 7 9 10 11 rings 23 1 1 0 0 0 0 0 1 5