60563244 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 58 59 60 61 62 16 8 8 8 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 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 1 1 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 24 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 2 3 5 14 13 8 11 13 17 43 23 24 54 9 13 34 10 35 36 12 37 38 12 39 40 41 42 15 16 18 44 19 45 20 21 22 46 22 47 25 48 26 49 50 25 26 27 28 51 52 53 29 30 55 56 57 31 58 32 59 33 60 33 61 62 2 2 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 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 5 9 13 34 3 1 24 7 27 28 51 3 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 58 59 60 61 62 4.0744 4.4915 3.2631 0.6995 3.3125 0.3914 -4.9933 2.5151 2.6837 2.5603 4.085 3.1638 1.1017 5.5127 6.6683 5.4936 -0.9656 7.8047 6.6301 -1.5241 -1.7447 7.7857 -3.6407 -5.8478 -2.8616 -3.0821 -6.3245 -6.9946 -6.5538 -6.5345 -6.993 -6.9737 -7.2029 2.8196 3.6801 1.9651 1.5049 3.0472 4.4814 4.9205 2.3539 3.7092 0.8806 6.7061 4.6075 8.7044 6.6156 -0.9282 -1.3817 8.6705 -5.3101 -3.2852 -3.6363 -5.3724 -7.6138 -7.6473 -6.6128 -6.3951 -6.3847 -7.1719 -7.1416 -7.5459 0.4814 0.0585 1.6596 -1.183 -0.8356 0.5273 1.9654 -0.5229 -1.5544 -3.0029 -2.1054 -3.238 -0.4446 0.6323 -0.0795 1.4606 0.8895 0.037 1.5771 1.8952 0.2413 0.8653 1.6045 1.3423 2.2528 0.5988 0.0009 2.2883 -1.0467 -0.1875 -2.2829 -1.4235 -2.4712 0.4448 -1.4246 -1.3765 -3.3013 -3.6565 -2.3359 -2.0343 -3.345 -4.1888 1.0473 -0.7319 2.0275 -0.5177 2.2224 2.4082 -0.5456 0.9559 1.2003 3.0379 0.0584 2.6616 2.5096 1.8509 3.241 -0.9122 0.6125 -3.0985 -1.5693 -3.4333 1.4414 2.7568 1.2488 0.8151 0.6609 -0.7713 -0.0886 -0.5574 -1.6676 -1.1955 0.6148 0.1874 -0.0781 0.4325 0.7544 -0.6896 -0.5987 -0.0459 -1.4899 -1.3876 0.3597 -1.168 -0.2596 0.8743 -1.2181 0.5292 0.3602 1.2244 1.252 -1.0058 0.7779 -1.4799 -0.5881 -0.9679 -2.1115 -2.4768 -1.1791 -1.9294 1.609 -0.0879 0.9199 0.1934 -1.4965 1.6221 -0.9596 0.2042 -2.3634 -2.1381 1.006 -1.7912 1.8205 -1.8392 1.2883 -0.7215 0.3471 1.9878 1.6083 2.3187 -1.7254 1.4723 -2.543 -0.9572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C1F2C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 13758079549983784979 10674148 151 12319735861131347950 11115154 58 13038911058341662626 11497681 19 18411136939621795575 11724838 91 17967533489233839260 12120059 20 18042707133236690235 12522641 126 17823706462761335172 12664476 115 9655577414436764903 12730499 353 18202281390632770250 12857493 111 11386361552214018270 13782708 43 18337948987532743523 14118638 360 18272650126178373175 14294032 229 18412541020185941436 14461889 52 18410857663568230410 1454969 45 18187083983340934702 14856354 85 16128368312273900365 15183329 4 8430319043568856729 15461852 350 17458062668331626327 16989713 51 18059567049438409719 18608769 82 18411419509593223889 19315092 285 15214121009281403192 19315958 150 18126855902896626497 20105231 36 16343710940842462972 21458453 9 18337110171876989729 21781051 124 18272655649796706534 21792938 703 17968105261103386731 21859007 373 11314299590030046311 24771293 8 18186527600377295724 25222932 49 17603577513778175592 312425 54 18270966739890894057 335507 130 18341338864007288045 404807 78 18337113483471218610 4073 2 18338522946030514059 4144715 1 17915469294271129225 4173938 306 14562529608794884752 4173938 77 14333114321843388171 4325135 7 18409446994396879149 437795 51 17489305313057851218 4625314 4 18334574599057693789 5104073 3 18201721700765164387 5381727 24 18409728470597494446 6081469 158 13262668228735050000 6126387 218 7853574591643311364 6523845 18 17989484139407532910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.42 25.39 2.93 1.63 9.43 1.54 0.25 0.19 0.63 2.03 -0.5 -0.75 -0.11 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1382.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 152 177 151 184 26 113 143 104 77 124 107 92 61 158 75 31 135 144 40 197 205 160 46 166 195 126 12 201 167 121 163 139 149 168 131 185 128 198 162 33 202 7 188 91 84 140 148 186 98 159 36 138 51 182 81 115 137 180 153 86 178 174 111 66 179 94 95 132 42 157 27 154 11 133 96 54 90 183 194 203 88 109 204 21 155 100 71 171 161 65 60 117 72 30 14 122 116 125 50 199 146 164 24 176 49 175 196 64 190 189 136 191 129 101 19 57 206 69 187 102 29 169 79 93 83 56 47 70 200 89 4 97 82 119 110 85 23 67 34 62 16 58 134 156 78 147 192 99 41 142 5 105 59 73 76 55 172 28 10 165 123 15 9 118 17 8 103 35 112 74 32 45 48 52 170 150 106 25 130 22 13 53 108 20 38 181 114 6 141 173 44 127 145 63 193 37 80 68 43 2 3 39 120 87 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.45 11 0.36 13 0.57 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.51 25 -0.15 26 -0.15 27 -0.14 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 52 0.15 53 0.15 54 0.4 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 7 -0.87 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 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 6 donor 1 7 cation 1 7 donor 6 14 15 16 18 19 22 rings 6 17 20 21 23 25 26 rings 6 27 29 30 31 32 33 rings 6 5 8 9 10 11 12 rings 33 2 0 2 0 0 0 0 1 3