70679366 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 8 8 8 8 8 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 16 17 17 18 18 20 21 22 22 12 14 22 48 19 23 49 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 17 18 19 20 21 19 22 41 42 20 43 21 44 45 46 23 47 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 22 2 16 23 47 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 1.5732 -4.9764 -2.8914 -6.1908 -7.2471 5.743 6.5188 4.2267 6.2078 3.5052 7.0617 1.9938 6.7853 0.4662 -1.7867 -4.3193 -0.5301 0.3359 -2.9606 -1.6565 -0.7906 -4.8483 -6.2199 5.9904 6.0854 6.3041 7.5912 3.8742 3.9796 6.3918 5.1516 3.8348 3.7716 6.8584 8.125 1.5113 1.7498 7.0112 7.4056 5.736 -4.2415 -5.0124 -0.4803 1.109 -2.4101 -0.8762 -4.179 -5.2203 -7.0807 1.4799 -1.2548 -2.6147 1.5706 0.0304 1.5661 0.329 1.4254 -0.9252 2.6942 -2.1096 2.55 -3.3495 0.7791 -0.6463 -0.6955 1.4155 -0.5699 -1.3897 0.7028 -1.2826 -0.1632 0.4579 1.7778 2.4281 0.1393 0.5494 0.5785 1.2111 -0.7241 -1.1965 3.5491 2.9007 -2.3313 -1.8551 3.4758 2.3751 -3.1696 -4.1835 -3.6509 0.0811 -1.4491 2.4702 -1.0701 1.2276 -2.3319 0.5732 -0.8893 1.9713 0.8701 1.263 -1.011 -0.5866 0.7011 -0.1559 -0.6171 -0.3082 0.2026 0.1438 -0.2531 0.0352 0.5823 0.4666 -0.3548 -0.9678 -0.2739 0.7964 -0.7841 -0.6844 0.3859 0.3598 0.1902 0.8917 -0.7416 -1.6759 -0.5469 0.289 -1.3549 1.2648 0.0998 -0.4576 1.1877 -1.3072 -0.1739 0.3684 -1.0207 1.6382 0.2395 0.5016 -1.7347 -1.3657 -0.528 1.3734 -1.2634 0.6562 0.8153 2.1307 -0.6853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367B4600000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.2785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11273773 46 18263362491387178918 11374522 72 13254498891294757994 11796584 16 17702952568713127660 12592606 108 18343581858410503743 13533116 47 18412824703667515160 14117953 113 18059579045102992206 14168556 18 9222644705671406125 14251752 14 18412826880282354948 14955137 171 17822579425141436397 15183329 4 17988933292107819628 15475509 8 18113057129834784172 20567600 234 9727633895618902280 20832881 197 18341613745829813808 21781055 127 17203337659428580355 23559900 14 18271236252782805104 23569943 247 18337386050316927666 23929065 36 15266792004916341483 3004659 81 18260265249258091924 3009799 131 13182750242706682057 3014965 18 18410572894688869276 34797466 226 16226052227941160972 3680242 22 18343025506244260798 4073 2 18121779689138343336 437795 51 17676492735122535794 46194498 28 17458061608450800252 5085150 59 16486971834195928831 59755656 215 18413673508488570588 59755656 520 17822569516725315403 6299153 45 18271815579177338713 9965369 4 18202287995828514449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 20.52 3.02 0.94 7.04 0.72 -0.01 7.77 -0.37 5.59 -0.05 -0.59 0.21 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 7 69 56 85 78 45 43 74 1 25 51 9 16 65 23 55 21 3 39 47 29 52 37 11 77 10 28 35 26 12 87 24 57 4 59 19 27 40 80 22 70 49 82 58 53 5 33 63 72 2 20 81 15 76 30 8 62 64 60 17 14 44 84 41 71 73 54 38 18 66 6 13 79 83 31 50 67 48 34 86 36 46 75 68 42 32 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 12 0.28 14 0.08 15 0.09 16 0.06 17 -0.15 18 -0.15 19 0.42 2 -0.68 20 -0.15 21 -0.15 22 0.34 23 0.66 3 -0.57 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 48 0.4 49 0.5 5 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 6 14 15 17 18 20 21 rings 23 1 0 1 0 0 0 0 1 2