14138 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 8 8 8 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 9 11 11 17 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 15 33 16 34 17 35 17 36 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 2 1 1 1 2 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 -0.3214 -1.3545 -6.1842 4.5046 3.4338 5.9344 2.0294 7.0042 0.9555 8.4014 -1.3961 -2.6646 -3.7806 -2.6882 -4.9722 -3.8797 -5.0219 4.3666 4.3692 3.5516 3.5731 6.0556 6.0871 1.8962 1.8908 6.9279 6.8391 1.0589 1.0507 8.609 9.1517 8.5173 -3.7536 -1.8168 -5.8582 -3.9061 -6.0372 -0.3783 -2.4194 1.6863 0.5642 -0.5246 0.0182 0.0721 1.0975 -0.9978 0.4959 -1.208 -0.4416 -1.0578 0.8635 -0.3374 1.5839 0.9833 1.2854 1.1171 -1.0671 -1.2509 -0.7351 -0.4981 0.6021 0.8259 1.8271 1.639 -1.5116 -1.7309 -0.0311 1.2837 -0.2125 -2.0841 1.3494 -0.8102 2.6112 2.5808 0.0445 0.3014 -0.186 -0.0385 0.0587 0.0151 -0.0234 -0.1559 0.1141 -0.1673 0.1524 0.0632 -0.4648 0.511 -0.5489 0.4271 -0.1028 0.7766 -0.9765 1.0044 -0.7511 -0.7735 0.971 -0.9747 0.7617 0.6583 -1.0945 1.0771 -0.6955 0.7694 -0.2875 -0.9939 -0.8184 0.9397 -0.9638 0.7804 0.1666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000373A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.4931 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906452479001928071 106641 1 17530690918253823401 10730089 173 18343021086110820872 10968037 39 18202002135558065577 11089746 13 18411134766848144436 11315181 36 18040718116395782946 117890 112 18409730669098270134 12091667 2 18413108389597698470 12236239 1 18187361026143751282 13288520 33 9655576309891496523 13533116 47 17385712566637670632 13668630 136 14045742634265895092 1420 363 10953456328435717832 14251764 18 18260263058328957394 14251764 46 18187082863045462687 14556957 393 15123239874516372464 14729087 3 18412541025108902488 15048467 5 18335138691978622748 15183329 4 18343586218608898024 15348495 7 14201691900425121380 15716309 27 10737286853320190312 15778101 99 18409168822218487299 167882 2 17986961760543901702 17780758 139 11891328747179907927 17834072 8 17917712414055778520 18335252 98 18341619235214969987 18643901 69 16128366134735855925 19489759 90 18202002144427425698 20281389 69 18114178627769127396 20526848 3 18335706022334845588 20621476 66 18409452479265483020 20621476 8 18261111847314932414 20645477 56 18410573993778490979 20645477 70 16916516856972577054 21150785 3 14477240475450245416 22224240 67 14923945665040374568 22288116 15 17988628736583165463 23035841 295 9799692601900554580 23198884 109 18341896294553252602 23402539 116 18343295977092363239 23559900 14 18059849597365659656 28498 318 18271811195313207798 300161 21 18410291411364934130 3545911 37 18342458148973573786 4073 2 18041284374524153146 441001 317 18342739619655213361 59755656 520 18187358848579910522 6328613 192 18261961851260570996 7062679 6 18334862714533917804 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 20.17 1.62 0.67 36.32 0.23 0.01 -9.38 2.32 -2 -0.12 -0.18 -0.01 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 663.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 121 23 127 167 21 85 216 44 146 210 118 25 179 9 211 131 159 175 129 74 107 223 204 12 116 170 20 163 155 58 114 2 169 104 125 145 82 78 148 224 5 222 157 52 209 185 30 28 92 102 122 168 183 11 14 10 15 87 72 143 3 38 130 100 120 113 156 35 27 95 24 150 64 154 50 109 108 49 166 73 194 4 198 193 32 110 6 57 217 26 13 192 119 34 18 106 206 221 93 140 181 42 177 164 55 190 189 139 98 187 142 17 40 226 158 182 152 45 71 16 172 174 36 33 196 89 201 46 111 83 19 61 214 188 41 186 219 132 43 99 8 136 123 65 207 88 180 53 153 117 48 176 141 124 227 202 173 37 212 225 165 56 178 228 205 137 62 161 218 68 76 51 81 22 128 115 75 90 171 203 66 84 67 149 162 69 200 135 59 101 54 133 215 138 94 195 191 96 63 112 208 86 220 97 151 60 77 105 29 7 31 47 70 213 160 197 39 147 199 103 134 126 80 184 144 91 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.43 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 2 -0.57 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 10 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 8 hydrophobe 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 3