56847357 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 23 23 24 5 6 16 51 22 54 22 6 7 25 8 26 9 27 28 10 29 30 31 32 33 11 34 12 35 15 36 37 14 16 38 39 17 40 41 18 43 19 42 22 44 45 20 47 21 46 23 48 49 24 50 24 52 53 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 5 1 6 7 25 3 1 6 1 5 8 26 3 1 16 2 13 19 42 3 1 10 8 34 11 12 35 1 1 15 12 43 18 20 47 1 1 19 16 46 21 50 24 2 1 23 20 52 24 21 53 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 -0.6314 3.2619 4.1208 2.0548 -0.5199 -1.1135 0.8704 -2.5984 0.9928 -3.1382 -3.3136 -2.9925 3.4834 2.873 -4.1788 2.5349 3.8653 -4.0854 1.349 -2.7833 0.0584 3.226 -2.3133 -1.0223 -1.1645 -0.5478 1.2492 1.5257 -2.874 -3.1089 0.3817 2.0327 0.6575 -3.3988 -3.7235 -2.1079 -2.7159 4.3759 3.8516 2.4783 2.0169 2.1977 -5.1725 4.2456 4.7046 1.5948 -5.0001 -2.0568 -2.952 -0.1597 2.6373 -3.0609 -0.7706 3.7118 -3.2946 4.0869 -2.9289 -2.0122 -2.6495 -1.9476 -2.3736 -1.8062 -1.1501 -2.3072 -1.5327 -0.0671 1.7401 0.475 0.7679 2.9459 -0.6816 1.9848 2.6482 2.6643 2.6508 -1.913 2.351 2.3494 -2.9856 -1.1785 -3.2454 -2.2462 -0.7618 -2.3654 -1.2519 -0.9976 -0.2521 -3.3604 -1.9801 0.1469 0.1793 2.0233 1.5172 0.7148 0.1453 3.1666 0.3818 -0.9443 -0.3852 2.413 2.5194 2.4158 3.7461 2.9034 4.8304 2.1517 2.1241 -3.7329 0.762 0.2972 -1.6479 -1.868 2.0372 0.8504 2.467 0.7006 3.3454 -0.6084 -1.6895 -1.7273 -0.1948 -0.812 -1.3425 -0.1486 -0.9293 -0.7853 0.7375 -0.4769 0.368 -1.5297 0.9146 1.2802 2.8377 0.3421 3.013 1.596 0.8796 1.4957 4.2483 3.6507 2.8162 -0.671 -2.5915 -1.1207 -2.7603 -0.7688 0.8158 -1.8076 -0.2103 -1.1685 -1.5585 0.0639 -1.5677 1.7728 -0.5411 -1.2548 -0.5519 -0.6631 0.3521 1.6794 2.313 -2.0334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03636BFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.6415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17834440828112225401 10816530 90 18125692671139238429 13165054 60 13274009957405373356 13402501 40 17760647366499934203 14251740 79 17899125293841033872 14251757 17 18409452522009226443 14251757 5 16957874170006030209 18336668 15 17026814275354577282 19930381 70 17983298419611944887 20465049 17 18264496079211504733 35225 105 17178620637376701559 474144 1 17465940458823021465 5282940 2 18116129139673935697 58250162 1 17907283356586187595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 7.82 5.42 2.5 0.53 1.38 1.32 1.25 -5.56 1.78 1.3 0.76 -2.36 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.015 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.6 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 28 24 14 79 64 127 42 7 121 117 106 29 41 102 73 113 63 105 119 88 16 89 62 23 71 85 21 96 116 50 37 84 70 47 122 81 80 32 100 56 53 39 118 67 92 83 125 20 6 57 115 38 78 18 126 76 12 120 95 87 109 49 66 19 65 68 111 112 108 45 101 33 114 10 52 2 74 44 26 86 124 13 40 123 30 34 93 27 31 99 90 82 59 104 22 11 15 129 9 98 35 54 128 60 8 46 51 69 94 48 72 130 97 17 5 58 107 3 43 131 103 77 25 75 36 4 55 91 61 110 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.3 10 -0.29 11 -0.29 12 0.28 15 -0.29 16 0.42 17 0.06 18 -0.29 19 -0.29 2 -0.68 20 0.28 21 -0.15 22 0.66 23 -0.29 24 -0.15 25 0.1 26 0.1 3 -0.65 34 0.15 35 0.15 4 -0.57 43 0.15 46 0.15 47 0.15 5 -0.05 50 0.15 51 0.4 52 0.15 53 0.15 54 0.5 6 -0.05 7 0.09 8 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 22 anion 24 3 0 3 4 4 0 0 1 1