25803 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 8 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 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 13 13 15 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 29 29 29 12 16 28 14 21 25 17 28 12 15 17 14 17 35 28 55 56 11 12 13 14 18 30 31 19 20 16 32 33 21 34 36 37 38 22 41 23 42 39 40 24 43 24 44 47 26 45 46 27 48 49 29 50 51 52 53 54 2 1 1 2 1 1 2 2 1 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 13 14 3 1 16 2 15 21 34 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 -1.276 1.3948 -3.9915 3.7539 0.4199 1.5774 -0.3804 -1.8073 2.3135 -2.8303 -3.873 -1.4363 -3.1564 -2.955 0.9743 1.4292 -0.5183 -3.6438 -2.5484 -4.0533 2.8379 -2.8425 -4.3475 -3.7421 5.0852 6.0115 7.4668 1.7444 8.3934 -3.835 -4.8929 1.0333 1.6545 0.7235 -1.8979 -4.3981 -3.751 -2.6723 3.1403 2.8801 -1.8579 -4.5622 -2.3741 -5.0516 5.1464 5.3761 -3.9725 5.904 5.6935 7.7727 7.5737 8.335 8.1342 9.4301 2.6351 2.4312 -1.4784 1.0865 -2.1559 -0.1079 -1.1905 3.1414 -1.1531 -1.5541 2.8028 -1.0102 -1.6644 -1.2595 0.4986 -1.6468 -1.0606 0.3811 -1.2686 -3.1561 1.3821 0.9538 0.4836 2.7435 2.3151 3.2099 -0.0564 -0.7017 -0.6668 2.4059 -1.2733 -1.2196 -1.4918 -1.6092 -1.5627 0.8625 -1.8084 -3.5809 -3.6839 -3.4226 1.5171 -0.0591 1.0564 0.2916 3.4401 2.6783 -0.593 0.9882 4.2697 -0.1855 -1.7365 0.3683 -1.2163 -0.7237 -2.3191 -1.2393 3.7548 2.1557 -2.1101 0.5039 1.5051 -0.3969 2.2062 -0.5178 0.0133 1.8499 1.6341 -0.307 -1.2427 -0.9077 -0.2228 1.0804 -0.5178 -0.7372 1.409 -1.3547 -1.1056 0.7353 -1.3132 -1.0292 0.8116 -0.0705 -0.8882 0.1327 -0.3255 0.4494 0.7161 -2.246 -0.8739 -1.4649 0.1804 -1.4264 2.8296 -2.0276 -0.4037 -1.7774 -1.5066 -2.2656 -1.8759 1.4267 -1.7183 1.5547 -1.8423 -1.0504 -0.0123 1.095 0.311 -0.5169 -1.268 1.6609 0.91 0.3669 1.7731 2.4064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000064CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.0689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18115311047357684885 10291535 26 17560524997309340793 11007060 377 14707783938736704602 11135926 11 17095517354644302682 11315181 36 17894352207176237574 11578080 2 17417518220091533689 12107698 1 18340487867260248149 14251751 93 18334298630408456437 14466204 15 18412827954435336844 14713325 29 18343868814255951671 14856354 85 17603597317703844798 15183329 4 16950278495643849506 17093844 174 18341607106094866130 18393751 57 16689615374585207488 18769570 83 18337677408482344960 21033648 29 17845921988284263026 21236236 1 18335140886517000692 21304303 282 16413810184317344105 21756936 100 18260549974723075561 21987440 362 17614566934724151508 23559900 14 17532936223449203238 350125 39 18343024427885417285 35225 105 15864920975056363449 392239 28 17678770949612598529 444769 64 17240763914156275570 70251023 43 18196646509320295727 7226269 152 18337108948223175888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.65 14 3.53 1.66 37.2 1.86 0.35 -3 0.62 -4.47 -0.03 -0.81 -0.65 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 32 47 59 49 183 357 13 43 120 255 423 128 106 585 365 117 37 343 203 45 105 220 19 199 480 553 371 187 274 473 600 140 269 262 509 411 159 579 197 55 275 404 158 192 597 389 181 253 416 88 254 60 322 20 482 109 30 559 2 114 178 64 58 236 455 382 174 170 442 65 7 97 164 245 430 470 25 326 14 299 514 587 28 22 137 77 210 363 51 3 180 211 536 167 103 94 522 79 8 129 201 15 263 21 543 297 57 40 68 367 355 5 11 70 155 307 204 9 111 463 44 26 350 31 282 75 519 457 101 468 420 108 441 141 98 252 90 268 10 384 23 205 80 555 41 258 344 582 335 99 63 190 134 27 4 336 504 506 66 104 496 34 73 52 62 146 294 373 86 182 12 230 16 196 372 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.27 12 0.57 13 -0.14 14 0.57 15 0.3 16 0.28 17 0.69 19 -0.15 2 -0.43 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.28 28 0.78 3 -0.57 35 0.37 4 -0.56 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 5 -0.57 55 0.37 56 0.37 6 -0.57 7 -0.42 8 -0.49 9 -0.8 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 18 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 13 19 20 22 23 24 rings 6 7 8 10 12 14 17 rings 29 2 0 2 0 0 0 0 1 6