2756 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 16 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 16 16 16 9 10 12 14 24 11 15 25 8 14 15 17 30 15 16 17 9 12 18 19 11 20 21 22 23 13 26 27 28 29 31 32 33 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 1 2 1 1 1 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 0.7415 4.9739 -2.367 4.1568 -4.0366 -4.4667 -2.3994 3.4378 2.2755 -0.383 -1.8098 3.9086 3.4929 5.0839 -3.6508 -5.8027 -3.1549 2.4617 2.1646 -0.3655 -0.0131 -2.4249 -1.8347 5.5737 -1.7521 3.6215 4.0772 2.438 5.8552 -4.9667 -6.384 -6.3338 -5.7712 -0.8471 0.8242 -0.4189 -1.2409 1.1733 -1.1848 2.9999 -0.438 -1.0055 -1.6218 -1.7246 0.8388 2.0502 -0.4451 -0.2054 -0.9036 2.1494 -2.0651 -0.4929 -1.03 -2.6263 -2.2308 -2.3386 1.6063 0.3703 1.9143 2.926 2.2707 -0.7215 1.3761 -0.3106 -1.85 -0.3994 -0.0546 -0.6812 0.3524 -0.692 -0.3383 -0.3706 0.1588 0.1396 0.8867 1.1476 0.6232 0.1744 0.8982 -1.1773 -0.1254 -0.8713 -0.0702 1.0929 1.8483 2.0693 1.3777 1.3763 -0.2851 -0.9084 0.5245 1.9768 0.5976 0.7058 -1.882 -0.6875 -0.1578 -1.0146 -1.8426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AC400000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334848382006556777 10670039 82 18187369796625089052 12596602 18 15430042092582005632 12670546 177 17988643025238128119 12916748 109 18334580152418823819 13081056 2 18341894112319508642 14123260 362 17968107399268404090 14251757 17 18272086110841188336 14251764 38 18410580608128925420 14528608 73 18408880754635899303 17834072 32 18264772047813632961 1813 80 13686298001936335883 20300324 65 18412262822717611439 20645477 70 17418104204603520054 21652331 79 18411133666909216313 221357 26 18272088305210545969 235170 7 17703796889962631959 23557571 272 18130793339328175407 26918003 58 11025793210826959558 351380 180 18412824698385928828 351380 3 13398633848513790958 4028521 119 18408039606644157115 5281201 14 18130794438586641030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.82 13.25 2.43 1.01 1.78 1.9 -0.01 0.85 4.69 1.5 -0.46 -0.58 -0.22 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.125 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 666 6 171 536 314 97 426 38 416 425 56 149 660 152 173 107 43 675 492 480 539 260 127 180 399 20 193 261 67 650 137 87 623 468 651 143 238 234 587 671 1 8 192 303 636 221 491 154 219 29 207 585 557 2 28 310 14 229 70 211 432 629 151 371 210 308 165 27 206 540 95 3 474 203 430 226 543 135 348 402 32 322 354 23 423 178 138 202 19 681 489 86 243 33 51 46 427 5 431 415 110 360 186 158 37 401 125 615 213 547 544 204 25 100 346 477 280 39 442 52 58 111 483 74 57 227 519 91 106 388 7 493 498 508 646 45 198 11 674 145 104 599 269 181 649 26 312 79 9 129 655 69 41 16 112 613 664 118 304 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.46 10 0.23 11 0.37 12 -0.33 13 0.18 14 0.04 15 0.55 16 0.25 17 0.62 2 0.03 24 0.27 25 0.4 29 0.15 3 -0.82 30 0.4 4 -0.57 5 -0.51 6 -0.7 7 -0.56 8 0.05 9 0.41 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 7 1 2 donor 1 3 donor 1 5 donor 1 7 acceptor 3 2 4 14 cation 4 3 5 6 15 cation 5 2 4 8 12 14 rings 17 0 0 0 0 0 0 0 1 6