53793928 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 8 8 8 8 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 5 6 12 52 22 23 22 6 7 24 9 25 8 26 27 10 28 29 11 30 15 31 32 12 33 13 34 14 35 36 16 37 38 19 39 40 17 41 42 18 43 44 20 45 46 49 50 51 21 47 48 22 53 54 55 56 57 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 5 1 7 6 24 2 1 6 1 9 5 25 2 1 12 2 11 13 34 3 1 9 6 30 11 12 33 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 57 -6.1492 -1.7032 9.4749 8.6483 -6.2616 -5.0438 -7.3032 -6.9585 -3.7675 -6.8321 -2.9116 -1.6183 -0.4325 0.9129 -6.4533 2.1151 3.4825 4.6487 -6.2888 5.9872 7.1719 8.4943 10.7879 -6.2326 -4.9242 -7.4548 -8.259 -6.0183 -7.7405 -3.515 -7.7796 -6.0639 -3.1632 -1.4731 -0.5422 -0.4218 0.9226 1.0273 -5.5178 -7.2251 1.9636 2.1328 3.6288 3.4821 4.6611 4.5075 6.1331 5.9606 -5.4976 -7.2154 -6.021 -1.7412 7.2441 7.0147 11.4714 10.8018 11.1159 2.6999 -0.3742 -0.4462 -0.2992 1.2747 1.9266 0.6767 -0.7598 1.8259 -1.7284 0.7938 0.732 0.547 0.5173 -3.1324 0.3777 0.2535 0.1738 -4.079 0.0431 -0.0718 -0.2722 -0.6787 0.8599 1.8972 1.2872 0.6705 -0.7449 -1.1128 2.6762 -1.7641 -1.378 -0.0593 1.6339 -0.3942 1.3601 -0.3183 1.4355 -3.09 -3.5129 -0.5036 1.2444 1.1156 -0.639 1.0711 -0.6875 0.9096 -0.8401 -3.7459 -4.169 -5.0773 -1.1905 0.8393 -0.9271 -0.8001 -1.5953 0.1776 -0.0246 1.8172 -1.0011 1.1473 0.0787 -0.509 -0.7886 -1.2348 0.2209 -0.0584 0.1605 0.922 -0.0351 0.6997 -0.5299 -0.2402 0.4391 -0.5488 0.6188 0.1864 -0.7729 -0.066 -0.4812 1.0771 -1.5873 -1.6877 -0.2514 -1.7998 -1.9176 0.8497 0.4926 0.6399 -0.4663 1.527 -0.5898 -0.7719 1.41 1.2887 -1.1004 -1.2093 -0.8766 -0.9132 1.1017 1.0769 -1.1788 -1.2125 0.8436 0.8372 1.2985 1.1952 0.2579 1.2897 -1.3773 -1.4402 -1.3258 0.1162 0.1158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0334D48800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.6015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12082328 90 18271523117668990517 14202775 3 17917717856407701478 14251764 18 17822290159156892936 14251764 46 17603589599652804104 15152005 1 17837206349155466167 15461852 350 18409452492334780532 15510794 2 18273498954046147598 20609170 109 13253672170937784239 21150785 3 18413107238789160196 21360442 43 18260548957412737643 21362267 20 18413106165417666870 22288116 15 18187083988174238223 232437 2 18343302540509117236 33684 2 17703507710743324820 395649 100 18260268581335490963 4339292 15 18059847412013393703 437795 160 18410283744879732528 445580 160 18271805757383632935 5047190 19 18115033025666484307 57676310 188 18114177506150317099 57828716 94 16155089648421378011 67123 10 18343582933059519940 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 449.85 36.33 2.76 1.05 81.85 2.95 -0.14 14.05 8.51 -11.59 -0.21 -0.06 0.15 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.236 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.9 Conformer RMSD 7 2011.09.13 1.6 Diverse Conformer ID List 6 2012.02.08 1 35 53 2 24 60 61 56 59 19 68 64 21 45 37 15 77 22 78 73 12 33 17 49 38 25 47 81 32 70 62 57 4 20 44 63 36 51 71 39 52 48 55 34 79 26 40 23 66 9 7 42 58 5 76 14 54 29 3 69 67 74 75 31 8 13 18 65 43 46 10 28 27 11 80 41 6 72 16 30 50 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 0.06 22 0.66 23 0.28 24 0.1 25 0.1 3 -0.43 30 0.15 33 0.15 4 -0.57 5 -0.05 52 0.4 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 7 8 10 15 hydrophobe 23 3 2 1 1 0 1 0 1 1