56118052 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 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 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 13 13 13 14 14 16 16 16 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 30 30 30 31 31 31 32 32 32 15 20 22 30 25 31 29 32 17 18 11 18 39 16 17 40 12 15 12 17 33 34 14 35 36 20 15 19 21 23 24 18 37 38 22 41 42 26 43 25 27 44 28 45 26 46 29 47 29 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 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 0.5268 -3.5737 -5.1664 -2.9477 5.2156 3.7479 3.3406 3.881 1.0381 3.4285 2.6067 2.1991 -1.2651 1.1315 0.0909 4.5227 4.2842 3.8526 -1.7759 2.1173 -2.0644 -3.086 0.5267 0.3656 -3.8853 -3.3744 -0.8441 -1.0051 -1.61 -2.692 -5.9155 -3.6701 4.0515 3.1343 2.8015 3.0025 5.5778 4.4644 3.4584 3.0799 -1.1182 2.8883 -1.7193 1.1115 0.8269 -3.9352 -1.3096 -1.5399 -1.8225 -2.4094 -3.2438 -6.9096 -5.4756 -6.0594 -4.7172 -3.3289 -3.644 -3.5463 -0.7956 -0.6894 2.631 -1.6739 1.1148 2.7675 -0.4755 -2.3361 -2.8241 3.6753 -2.9606 -2.0892 3.3974 -2.5766 0.7947 -1.6253 1.5556 -1.6717 -3.6641 -2.0357 -1.2008 2.7575 3.7795 -1.1472 -1.5645 2.5 3.5217 2.882 -0.8824 -0.6671 3.049 -3.7219 -2.7647 4.6943 3.6087 0.658 1.3246 3.0384 -0.5215 -1.7353 -4.2238 -2.3188 2.4521 4.2786 -1.5445 1.9994 3.8447 -0.227 -1.9191 -0.5193 -0.2771 0.0182 -1.6748 2.7686 2.523 4.1373 1.7546 -2.2052 0.0705 0.3926 0.2434 1.202 -0.3806 -1.2327 -0.4717 -0.9179 0.4717 -0.0592 0.3168 0.4504 0.4075 -1.0638 -0.556 0.0602 -0.9122 1.1241 1.4587 -0.9995 1.5323 -0.6509 0.1424 1.3715 1.513 -0.6703 0.4116 -3.323 1.2841 -0.7647 -0.8235 -1.9728 0.1181 1.4918 -0.8056 -2.0186 -1.3522 -1.8557 -1.7728 1.6343 2.4485 2.3958 -1.4991 2.2997 2.3577 -1.557 -3.2033 -3.5356 -4.1964 1.0417 2.0167 1.6886 -0.6099 -1.663 -0.8847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03584B2400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18340490096143332713 1100329 8 17904764379952897065 12156800 1 14936819602135161240 12422481 6 18198084550576239697 12539773 59 17416147159156357227 13111901 137 17895176798269014333 13122387 1 17041767483199883072 14040221 15 18126822002677607607 14279260 333 18267874891883029238 14725015 67 18408878547296717418 150020 26 17760663850383976417 15351339 4 18334573499973327538 15968369 153 18200584813519822369 17093844 170 18196655318493437920 19311894 1 17331414068920326166 19930381 70 18122908904095410419 20764821 26 18337395941952975400 20775530 9 18342172246381752020 21133410 62 17177430772554016829 25265897 201 17127092166521978471 3027735 51 18412262873867322929 3052486 1 18337947871421157674 338550 245 18408611335664225364 354706 35 17257903405535633421 437795 70 17840606807606028070 4403749 210 15737948930358588890 45266715 3 17481680363418411461 469060 322 17169006481891348767 6422251 121 18408605864107726051 66674814 147 17694479834787780324 9831354 38 17766513012443534173 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.1 9.69 6.49 1.89 0.78 3.48 1.03 -2.21 1.14 -2.79 -1.55 1.53 -0.69 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.6 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 53 41 91 148 181 49 166 175 165 34 38 62 104 170 43 65 86 105 1 108 16 4 94 162 163 182 5 45 26 128 173 58 178 21 13 167 146 17 112 169 59 70 160 159 96 63 177 171 132 77 44 101 180 131 22 15 32 147 102 79 99 19 76 140 119 82 120 100 152 71 126 9 106 179 3 133 137 48 98 66 110 51 145 118 103 153 57 39 69 33 114 11 84 138 136 72 88 64 142 24 73 172 25 36 30 134 109 67 113 176 6 40 46 161 54 129 87 122 74 47 14 130 117 93 7 35 135 144 183 156 55 168 155 31 90 149 97 164 121 89 37 78 158 52 83 85 61 12 157 111 68 81 174 116 75 95 50 115 139 56 124 151 107 123 23 8 143 42 20 154 60 141 127 28 150 29 80 92 10 18 27 125 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.08 10 0.24 11 0.44 12 0.05 13 0.05 14 -0.14 15 0.33 16 0.36 17 0.57 18 0.57 19 -0.15 2 -0.36 20 -0.11 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 39 0.37 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.73 8 -0.73 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 9 12 15 20 rings 6 13 19 21 22 25 26 rings 6 14 23 24 27 28 29 rings 32 0 0 0 0 0 0 0 1 4