38283 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 8 8 8 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 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 11 15 11 20 23 17 6 7 8 9 7 10 29 11 30 31 32 33 34 35 36 12 37 13 14 38 39 40 41 42 43 16 17 44 18 19 20 45 21 46 22 22 47 48 24 25 26 49 27 50 28 51 28 52 53 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 5 7 10 29 3 1 7 5 6 11 30 3 1 15 1 16 17 44 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 0.0741 1.4591 -3.3374 -0.7039 3.5715 2.5685 2.3662 4.9032 3.6448 2.9011 1.2646 3.5338 4.0238 3.7984 -1.0563 -2.3065 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-1.1587 0.646 -1.1295 -1.0532 -0.1474 -1.7067 2.3792 -2.4076 1.6561 -0.7372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000958B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 14529008080561413745 10616163 171 18192436483301949182 10675989 125 18194958552808383373 107951 10 17240481408340051625 1100329 8 18336821992261391151 11513181 2 18344146998966428550 12038231 1 18264773151440723998 12156800 1 16339995717186320535 12539773 59 16043130029707411251 12553582 1 17832995214401547119 12788726 201 18201727197506288096 12838863 1 18048292497697980399 13122387 1 18194406593459409898 13140716 1 18339933619110989609 13402501 40 18122626054871797990 14081887 123 18342166821732471424 14251757 5 18192736615869645980 14725015 67 18191015708226083435 15403338 16 16736346362986418779 16112460 7 18198636432039957144 19930381 70 18192711138129134527 20764821 26 18410860940585975399 20775438 99 17335579453079708343 21857420 4 16547987119030060879 22113638 7 18337945701750685447 23559900 14 18410852179312062408 238918 7 17694203488293152422 3298306 158 18046053870701135357 463206 1 18194405725759556136 5309563 4 17325777375126072739 6287921 2 17335332737009150475 6433294 58 18193842775822309557 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.64 8.66 6.35 1.25 2.22 2.52 -0.31 -0.92 0.38 0.26 -0.86 0.16 0.06 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 91 90 42 48 52 94 146 51 71 128 45 145 15 4 127 124 53 77 137 156 20 12 7 153 63 68 5 131 172 98 107 41 24 73 133 75 28 64 21 86 134 164 9 139 142 31 46 176 147 99 190 103 13 27 187 121 22 16 129 19 154 79 58 149 194 170 109 113 100 10 159 152 89 66 65 111 193 26 67 148 50 118 3 93 130 114 184 88 56 87 95 92 104 23 108 70 116 186 120 69 168 54 44 11 57 165 188 183 105 167 151 171 39 135 32 182 192 55 8 189 158 6 119 144 143 72 78 106 61 162 25 14 96 197 74 101 115 122 62 117 85 40 157 174 80 33 178 43 2 36 191 177 160 175 112 49 29 30 60 141 83 150 17 59 34 123 18 181 47 84 110 126 38 102 180 82 125 155 169 35 161 138 81 140 76 37 166 163 195 136 132 173 179 97 196 185 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.43 10 -0.19 11 0.72 12 -0.28 13 0.14 14 0.14 15 0.62 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.17 30 0.1 37 0.15 4 -0.56 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.06 7 -0.1 8 0.09 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 12 13 14 hydrophobe 3 5 8 9 hydrophobe 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 28 3 0 3 0 0 0 0 1 1