16306084 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 57 58 59 60 61 62 63 64 65 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 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 32 32 18 19 30 32 9 10 15 7 8 18 16 17 19 11 33 34 12 35 36 16 37 38 17 39 40 13 41 42 14 43 44 14 45 46 47 48 18 49 50 51 52 53 54 20 21 55 22 56 23 25 24 57 26 28 27 58 27 29 59 31 60 30 61 31 62 63 64 65 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 20 19 55 21 56 22 2 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 57 58 59 60 61 62 63 64 65 5.881 -0.4409 -9.9152 3.5218 7.0145 0.9247 8.2396 6.9968 2.3108 3.2867 9.2434 8.3489 10.0453 9.2085 4.6516 1.1248 2.14 5.8972 -0.3012 -1.5226 -2.5882 -3.878 -5.0315 -6.2678 -3.9438 -6.3348 -5.1636 -7.4389 -7.571 -8.7245 -8.6587 -11.055 7.9821 8.6586 6.4709 6.4034 2.0559 2.4804 3.0473 4.1778 8.7347 9.9564 8.1505 8.9 10.6828 10.7252 9.9035 8.592 4.7009 4.5637 0.2363 1.2947 2.4093 1.9487 -1.5319 -2.5424 -4.9755 -3.0685 -5.1916 -7.4098 -7.6398 -9.515 -11.2768 -10.9499 -11.9136 -0.8431 -2.7852 1.5763 -0.1188 0.1527 -1.3203 -0.6024 1.0845 0.6951 -1.1792 0.2208 1.5888 1.2097 2.2252 0.7177 -0.1592 -2.0831 -0.0671 -1.8072 -1.1062 -1.108 -0.4641 -0.8544 -0.2496 0.534 0.7655 1.1459 -0.6299 1.3703 0.9799 -0.0182 1.1297 -1.4906 -0.9719 0.5804 1.9617 1.2005 1.4729 -0.7482 -1.8046 0.7557 -0.4656 2.3451 0.7856 0.6547 1.7558 2.9254 2.8181 1.6394 0.9858 0.4751 -0.5467 -2.6156 -2.8411 -0.6623 -1.5986 -1.637 0.8833 1.927 -1.4081 2.1526 -0.3693 0.0765 1.333 1.7106 -1.5176 0.813 -0.3275 -0.6257 0.2599 -0.3715 -0.0119 1.393 -0.7929 0.3634 -0.8134 1.8952 0.029 0.8046 -0.2227 -1.2481 -0.0834 -0.5586 0.0766 -0.3685 0.4424 0.1367 0.8175 0.538 -0.831 -0.446 -1.1214 1.2134 -0.7255 -0.0448 0.9227 0.4052 -0.6003 0.9301 2.2123 1.1135 0.1485 -1.5473 1.3451 0.4912 -1.6248 -1.2867 2.6655 2.3981 0.7288 -0.6366 1.2848 0.1187 -0.8153 0.8326 -1.2792 -2.2599 -1.0042 0.6834 -1.3548 1.4124 1.5731 -1.3708 -1.8784 1.9735 -1.4793 1.4884 0.2022 1.4764 0.0527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F8CFA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040996241234881266 10076449 9 12247680470522639587 10168742 298 11240001191548334304 10299344 5 15285358427362120642 10533779 47 16588587496396780131 11061554 47 18410293576134622157 11408170 108 12107780783704096033 11409948 35 18270123410732109590 11463208 3 10737550715328026608 11607047 141 18335128763053777362 11638347 137 13334740128659979851 12498461 61 12757156805493188633 12522641 33 17203613674905726750 12539745 222 12179835087976631511 12559415 43 18411691088976899577 12664476 115 18186799184576989005 12838862 33 18260256448421625501 13673619 4 11602813610655140398 14040221 8 14692578706267910955 14150022 121 17240759541647902269 14251764 46 18409168805070045847 14251920 17 18413106161822981177 14344974 52 17918270983216319863 150020 25 10735876166721569750 15247644 1 12251900391349246856 15289351 153 18341326679084855874 15419008 145 16805316670334228525 15461852 350 17703503397752271375 155225 1 18341895182425923665 1577012 14 18412816993225954918 16728433 281 14978572577691302539 1754911 235 17275384313198016745 1818759 1 7925912586568037433 19302320 297 18113617919788953316 19315958 150 18412547613799965206 20105231 36 9007057963640225137 20156587 128 15195015911503477464 2026 5 10665212749201799496 20505436 4 18343575244230160974 20721686 124 17632864110403132206 21267235 1 9511461121831789687 21362267 2 17846203489110997000 21362267 313 17895469220605529056 21585481 151 8142080971421728641 21792934 111 18060413622384698840 232437 2 9655576305459340245 23524908 199 17632584821484912694 23576562 1 14835542786799109720 25269216 80 16844994819729153087 306946 40 18342452647231529889 3178227 256 17312820503235003596 397638 26 18260828232495235170 44280117 145 18200310065411924751 4760202 170 17346594214648558992 4874694 18 17967814938926582235 54039377 194 9079115561814520843 636775 72 18337390440670334925 636775 8 14045731657136608533 9937071 3 11386364837794595656 9962374 69 12540704755197972594 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 41.22 1.91 1.21 1.51 0.4 0.15 -25.78 7.12 -0.93 0.34 -0.94 -0.22 2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1323.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 10 18 4 12 9 14 5 2 6 7 17 13 15 16 8 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.27 15 0.33 16 0.3 17 0.3 18 0.57 19 0.62 2 -0.57 20 -0.14 21 -0.18 22 0.03 23 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.28 4 -0.81 5 -0.66 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 0.3 8 0.3 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 22 23 24 25 26 27 rings 6 24 26 28 29 30 31 rings 6 4 6 9 10 16 17 rings 7 5 7 8 11 12 13 14 rings 32 0 0 0 1 1 0 0 1 1