2734226 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 7 7 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 16 9 12 13 12 15 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 11 31 32 14 33 34 35 15 36 37 38 39 40 41 42 43 1 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 1 1 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 3.675 4.0981 -0.6817 -1.7596 0.7302 -3.1386 1.7684 -4.1983 3.1716 -5.6047 -6.6795 3.5006 4.3887 -8.0709 4.6595 4.1411 -0.6468 -0.9856 -1.4492 -1.8276 0.7104 1.0122 -3.0594 -3.4705 1.7828 1.4761 -3.8641 -4.2589 3.8671 3.1798 -5.5544 -5.9192 -6.4049 -6.7071 2.9805 4.607 -8.091 -8.7947 -8.3925 5.1782 3.6033 5.1828 3.6711 0.5441 -1.5594 1.3889 0.4175 1.1437 0.679 2.1288 -0.3382 1.8559 -0.113 -1.0893 -0.5731 0.2861 -0.7732 -1.0531 -2.9445 1.3431 2.4114 -0.6073 0.4822 1.1986 0.1193 0.6622 1.6868 2.0731 3.1506 -1.3435 -0.3328 2.6201 1.9097 -0.155 0.9071 -2.1066 -1.081 -0.6698 1.0959 -0.8048 -1.5029 0.2227 -1.7274 -3.0681 -3.2472 -3.5677 -0.0643 -0.0878 0.0777 -0.4183 -0.465 0.193 0.0778 -0.2413 -0.4622 0.3239 -0.16 -0.7644 1.0724 0.3654 1.0598 -0.5068 1.1737 -0.1797 -0.1802 -1.511 -1.56 -0.1995 1.2869 -0.0847 1.1728 -0.1909 0.0445 -1.337 -0.0964 -1.5572 1.4193 0.0689 0.1426 -1.2561 -1.7048 1.7414 1.4593 -0.0107 0.0446 1.7137 -1.4507 -0.6438 0.2589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029B89200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.6998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 8646470952178395022 10638233 991 11314305041076742231 11858739 19 18407757041310314173 125118 31 11455626378786154411 12596602 18 17346882243032829747 13073987 5 18272089379269309993 13533116 47 18342177790946920545 13551218 46 18342175562196595079 13955234 65 18270114755085799688 1420 369 18411700950347404684 14211702 104 18263371450984786275 14251740 57 18201724994630969246 14251764 18 18341896320291765137 14251764 75 13181298968741325738 14252887 29 18412259502945528552 14429380 56 9583238289439826363 14528608 73 8286197245343257497 1768 124 18272086123953138071 17844677 252 17530963588326557613 17857418 61 18342736347444041143 17859628 70 18343021056715923998 20165401 70 18343017792446665311 20281389 69 10880002346193696915 20397935 70 18131636672698583806 20645477 70 18260547827287205588 220451 1 18201162169505607237 22061861 79 18113892771935999935 2303208 19 17167870802955753361 23081809 10 18200880681976505197 23424782 7 10015570728474404757 25122255 55 17822866380875867851 270888 7 9654988071487641154 28498 318 18335136489266931629 2916195 48 11959738162132551941 29717793 49 17676487268019343213 3004659 81 18186523211078506540 3014965 18 18410007741786341117 328311 84 17749393685597948897 33532 11 18335421318613620155 3472631 163 10665236942503936785 34797466 226 16515688896470730661 4072396 5 17203614791823907397 465052 167 18412830187338335175 5104073 3 17988641835426653665 59755656 215 17530958078204802107 6025842 7 18261116335118543676 8988823 20 17917706941597771064 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 319.31 18.59 2.28 0.87 37.75 0.81 0.11 10.58 2.7 -3.76 -0.34 -0.75 0.09 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 608.931 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 549 8 162 593 207 331 93 48 506 6 91 147 522 306 133 437 50 10 551 459 124 539 98 569 30 9 558 430 12 95 165 543 242 34 16 376 300 397 4 332 36 480 37 20 365 145 3 281 60 410 78 514 371 303 541 325 114 418 567 236 239 41 31 184 346 25 185 72 43 92 520 120 138 17 197 61 11 100 538 105 130 155 585 546 1 258 21 382 24 53 532 589 233 198 19 86 267 202 317 193 591 324 244 380 278 564 213 529 103 536 257 28 189 153 152 39 59 457 102 515 56 337 316 32 15 139 188 518 29 96 292 517 419 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.76 12 0.65 13 0.2 15 0.2 16 0.51 2 -0.76 35 0.15 36 0.15 40 0.15 9 0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 14 hydrophobe 3 1 2 12 cation 5 1 2 12 13 15 rings 16 0 0 0 0 0 0 0 1 1