5280915 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 8 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 8 40 10 46 16 52 21 57 21 7 8 26 27 9 28 29 10 30 11 31 32 12 33 13 34 35 18 36 37 38 39 15 16 41 42 17 43 44 19 45 21 47 48 20 49 22 50 23 51 24 53 25 54 25 55 56 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 8 1 6 10 30 1 1 10 2 8 12 33 1 1 16 3 14 19 45 1 1 12 10 36 18 49 20 2 1 19 16 50 22 53 24 2 1 20 18 51 23 54 25 2 1 24 22 55 25 23 56 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -7.1586 -5.3419 4.472 9.2592 8.0541 -6.105 -5.2455 -6.2735 -5.2718 -4.9867 -4.4169 -4.1737 -4.3827 5.2923 6.1541 4.0605 7.3501 -2.8931 3.229 -2.1183 8.2334 1.9476 -0.8378 1.217 -0.0637 -5.6973 -7.1062 -5.6198 -4.2116 -6.7736 -6.3065 -4.917 -4.3761 -3.39 -4.7973 -4.67 -5.389 -3.968 -3.7601 -7.986 4.9755 5.9178 5.5381 6.5112 3.4649 -4.5189 6.9955 7.9592 -2.3995 3.7413 -2.6191 3.6714 1.4789 -0.3919 1.7354 -0.5487 9.8412 1.4098 1.9279 -1.018 -0.4047 -2.1781 -0.6953 -1.9082 0.374 -2.9669 1.026 -4.1965 1.7753 -5.2185 0.5336 -0.5309 -0.0642 0.0747 1.491 1.0274 2.2215 -0.9718 1.3135 1.9353 2.3787 2.6645 -0.2233 -1.0416 -2.3453 -1.5924 -0.1027 -3.2866 -2.5158 0.2425 -3.8783 -4.679 2.5952 -5.5871 -4.7797 -6.0735 0.9916 1.2814 1.0498 -1.0928 -1.2553 -0.6057 2.2898 0.743 0.6521 0.6745 1.6173 3.0349 -1.3656 0.697 1.1148 2.9702 3.4798 -1.0776 0.7478 2.7509 -2.0909 2.3089 1.5396 0.0652 0.4456 1.1619 -0.6618 1.7011 -0.3463 0.6828 -1.4721 -0.4211 0.2718 -1.1166 1.002 0.4014 -1.7454 -0.5766 1.6279 -1.4653 -0.8562 -2.1174 -1.8372 -0.8381 -0.2249 1.3787 0.623 2.0155 -0.837 -1.5969 2.1657 -0.1303 0.5618 0.1678 -1.6944 -2.3851 -1.1911 0.4548 0.317 -1.1613 0.9852 -0.4707 -0.3717 3.1225 1.7946 0.2975 0.9225 -2.505 -1.097 -2.52 -0.7092 -0.3073 -2.8673 -2.3673 2.7221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050949300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.1077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.889 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841552942361286349 10622 236 18049164660011739391 11211813 140 18187641440279571839 12173638 108 17749681800673390414 12218070 45 18341610451300020382 12712778 12 17988654034003828431 13008946 119 17981044112403431697 15326923 133 17842857537287541871 15519825 34 18202278134472566550 1768 4 13614235997072710217 18603816 31 18333730239290263369 22864921 47 17749102254618351962 23389318 12 15864366710327991702 312425 54 18059588931537217581 406291 66 17095523951449877064 5718773 13 17168148901967265288 57634706 229 12463289267078997764 59682541 52 11530486623726454832 6636735 143 18201995508793313249 6712543 237 18271247123355437710 9511036 111 18336539508041439934 96874 4 18262235641912781775 9953998 17 18131631171241109857 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 27.13 4.76 2.35 46.25 7.02 -0.43 16.75 -20.02 -10.31 2.5 1.96 -0.6 -6.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 926.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 66 86 12 6 99 81 95 113 48 62 91 22 45 36 98 92 35 60 100 108 27 67 104 34 11 114 71 101 39 19 90 50 55 106 41 77 97 10 69 88 76 44 40 32 83 103 4 78 75 24 89 47 43 30 96 49 7 37 72 68 20 109 23 57 111 15 79 110 87 80 107 70 73 84 28 29 74 3 93 31 17 65 58 61 38 63 94 82 64 21 18 52 9 5 8 25 105 102 53 16 46 26 51 14 112 33 85 59 13 56 42 54 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.68 10 0.42 12 -0.29 16 0.42 17 0.06 18 -0.15 19 -0.29 2 -0.68 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 36 0.15 4 -0.65 40 0.4 46 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 4 6 7 9 11 hydrophobe 25 3 3 0 4 4 0 0 1 1