290 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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 24 24 6 8 9 10 8 11 12 13 19 20 17 32 18 33 21 23 36 39 40 20 22 23 23 25 25 37 38 18 19 26 20 27 21 28 29 30 31 24 34 25 35 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 17 4 18 19 26 3 1 18 5 17 20 27 3 1 19 3 17 21 28 3 1 20 3 14 18 29 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 3.6455 5.5294 -0.6805 -1.0215 -3.3369 2.0635 -4.4768 4.1148 3.7155 4.4482 6.5271 5.3203 5.9759 -2.9066 -4.8706 -5.2673 -1.0727 -2.4143 -0.1478 -2.0623 1.2896 -2.5249 -4.1093 -3.2423 -4.4962 -0.8295 -2.8374 -0.1701 -2.1595 1.352 1.7055 -1.7138 -2.9648 -1.6119 -2.9541 3.6226 -6.1308 -5.0036 7.4841 6.0267 -0.6631 1.5923 -0.5037 -3.5605 -2.8696 -0.6464 -0.1047 0.8743 -0.8941 -1.6454 0.9131 3.0896 1.508 0.3082 1.6798 3.5079 -2.7174 -2.0336 -1.5252 -0.8042 -1.822 1.1196 0.595 2.1678 2.4345 -3.3111 -1.7908 -1.137 -0.9973 -2.1169 -2.6214 -4.2348 -3.0993 0.8732 2.8006 -1.8045 3.7273 4.1122 1.1242 3.7551 -0.036 -0.171 -0.3445 1.4873 -0.4616 0.3009 -1.8926 0.137 -1.6357 0.767 0.9039 0.4004 -1.6007 -0.2526 -0.5464 0.8352 0.3528 0.214 0.513 -0.612 0.126 0.805 -0.9471 1.2049 0.4531 -0.5367 1.1958 1.5395 -1.6868 -0.9267 0.7473 1.3799 -1.33 1.3331 2.0336 -1.9888 0.3504 1.6064 0.8632 0.2583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000012200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.1333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18191294989060387130 12390115 104 18336839640271337499 12788726 201 18191575565819655691 14251764 38 18267308810254649348 14251764 75 18335989700730032032 14739800 52 18267847549851508952 14790565 3 18195530294601615929 14950920 106 13334740123932509670 15342168 16 18192436264854592613 17834072 32 18409170986971441384 20238998 120 17833555974518610603 21033648 144 18261666000194416510 21401589 2 18334020484131354563 22950370 63 9222938301066463690 283562 15 18261953067878741291 2838139 119 18271801337492935596 312425 83 17703797981148043510 314194 84 9798822922188234279 3472631 163 18343022142614792725 4258327 124 17459197428998529247 441001 317 18411979199972513590 474 4 18264768753763198843 5104073 3 18040431092791130434 633830 44 18268709403300277519 7288768 16 18186809058432145267 7808743 9 18410853248272979633 7970288 3 9222643597760013961 9981440 41 18410011069896210450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.68 14.66 3.94 1.23 18.04 0.04 0.3 -14.21 1.65 -2.65 -1.37 -0.18 0 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 225 291 132 363 319 6 229 118 11 251 96 430 327 523 26 145 22 28 51 241 515 479 388 121 186 263 39 84 494 414 44 111 365 65 384 362 5 155 68 59 101 144 284 3 320 40 395 326 117 443 7 338 217 75 29 292 88 62 530 390 52 459 235 13 444 67 406 147 81 315 149 49 317 409 518 33 140 34 428 355 4 9 70 333 336 63 55 10 73 392 448 370 258 190 86 38 335 286 314 160 35 45 423 329 90 283 203 56 247 122 36 424 426 268 223 173 367 275 102 135 47 491 139 119 172 418 97 282 2 127 215 175 80 64 236 199 25 113 156 19 231 280 432 82 285 200 126 205 182 184 410 431 402 159 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 1.51 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 -0.47 15 -0.66 16 -0.85 17 0.28 18 0.28 19 0.28 2 1.51 20 0.58 21 0.28 22 -0.04 23 0.84 24 -0.14 25 0.49 3 -0.56 32 0.4 33 0.4 34 0.15 35 0.15 36 0.5 37 0.4 38 0.4 39 0.5 4 -0.68 40 0.5 5 -0.68 6 -0.55 7 -0.57 8 -0.54 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 16 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 4 2 11 12 13 anion 5 3 17 18 19 20 rings 6 14 15 22 23 24 25 rings 25 4 0 4 0 0 0 0 1 3