67595521 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 66 67 68 69 70 71 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 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 29 29 30 30 30 31 31 31 32 33 33 33 34 34 35 35 35 36 36 36 18 61 18 27 33 10 11 12 15 30 31 34 35 36 8 9 10 13 14 37 11 16 18 17 15 38 39 20 21 23 24 40 41 19 42 22 43 22 44 25 45 26 46 47 28 48 29 49 27 50 27 51 32 52 32 53 54 55 56 57 58 59 60 34 62 63 64 65 66 67 68 69 70 71 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 8 7 13 14 37 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 2.8157 0.6061 -5.1191 2.7625 5.8761 -7.62 1.2698 0.2495 1.7913 1.8861 2.7255 3.6061 -1.2104 0.4256 5.0505 1.5577 3.4404 1.6814 2.2655 -2.1726 -1.5617 3.1917 1.6136 -0.6043 -3.486 -2.8749 -3.8371 1.7717 -0.4465 5.6814 7.2889 0.7417 -5.5925 -7.0945 -8.8992 -7.7799 0.3911 3.1664 3.5501 5.1077 5.4248 0.8383 4.161 2.0889 -1.9128 -0.8445 3.7295 2.4225 -1.5416 -4.2314 -3.0996 2.6965 -1.2463 5.9418 6.3043 4.6498 7.9067 7.6533 7.4523 0.8651 2.6475 -5.1263 -5.343 -7.6023 -7.261 -8.7747 -9.6584 -9.2804 -6.8219 -8.1737 -8.4658 -1.6662 -1.2042 0.9296 1.0481 1.2034 0.9581 0.0659 -0.8703 1.1982 0 1.7966 1.3299 -0.3788 -2.3634 0.8974 1.7732 2.9461 -0.9688 2.923 -0.6807 0.3632 3.4988 -3.0266 -3.0429 -0.2405 0.8034 0.5015 -4.3693 -4.3856 0.2008 1.2766 -5.0488 1.0731 0.8385 0.2546 2.3661 -0.8831 0.8502 2.41 -0.1648 1.448 1.3397 3.4055 3.3713 -1.2587 0.6225 4.3924 -2.5117 -2.5762 -0.4793 1.4008 -4.8858 -4.9142 -0.8091 0.4369 0.1879 1.5281 0.3325 2.071 -6.094 -2.3227 0.3386 2.0839 1.5058 -0.1755 -0.8129 0.6582 0.3245 2.8947 2.4471 2.8966 1.7203 1.9867 -0.7147 0.4517 2.5092 1.9905 -0.8653 -1.3841 -1.5513 0.3631 -0.7032 1.595 -1.2033 -1.0026 1.3466 -2.8164 -1.0582 1.3978 -3.185 -2.167 -0.0757 -2.3178 -1.3098 -0.3524 -2.0032 0.0883 -0.8754 -0.9667 -0.0092 3.558 2.1329 -0.3164 0.6237 0.6385 2.1133 2.3619 -2.4778 2.4738 1.7812 1.0738 0.4742 -3.5051 -0.3903 -4.1592 -3.0498 0.6947 -2.6241 -1.8211 -0.0714 -2.7568 0.9668 -1.2064 0.5012 3.2202 4.4286 3.9223 3.0023 1.7117 1.396 -0.0483 2.4295 1.2946 0.9629 -0.0707 0.2489 1.8999 1.4334 3.1382 2.3669 3.3817 1.6911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04076D0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.8354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 17469601175714628638 13540713 5 17753883124264704380 13782708 43 15430024436103502777 13955234 65 18264222339555355559 14840074 17 17970319634750603008 15297060 5 18200865262252440418 15392192 104 18117301288621785587 15448158 6 14852150811253107288 16090146 7 18047723148053313038 16994733 274 16271916143126717659 19319366 153 18342747308342927775 20505436 4 17606700268519559140 20739085 24 18190730956431756782 21049683 271 18045522827759699750 21781055 127 18272103690432727304 23559900 14 18117571639206289039 513202 73 17463654673703250234 5385378 56 18272367538367367394 57527293 21 17386575794475973743 57527358 35 16198144432247835190 57527573 199 17917705838139192424 6058803 2 17611178643893190124 6679774 75 18113625586269036442 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.31 16.44 4.86 3.29 35.53 7.05 0.82 -15.82 20.18 -3.55 -2.4 -2.88 -2.33 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1521.692 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 86 43 105 126 83 79 112 108 136 9 120 52 103 3 124 78 53 8 46 92 110 129 57 90 59 68 97 111 61 117 101 72 106 96 113 54 40 121 24 34 38 114 6 87 107 94 67 99 66 49 16 98 123 17 127 134 32 62 47 130 122 39 14 18 37 5 25 30 135 93 4 29 115 73 26 44 118 70 102 2 63 91 7 31 125 23 89 45 42 13 81 69 51 55 22 119 48 132 100 64 20 104 95 33 15 82 41 75 71 50 28 65 12 60 35 11 77 116 19 84 36 133 10 131 56 21 80 109 74 27 88 85 76 128 58 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.65 10 -0.24 11 -0.15 12 0.26 13 -0.14 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 0.28 34 0.27 35 0.27 36 0.27 4 0.05 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 60 0.15 61 0.5 7 -0.18 8 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 3 1 2 18 anion 5 4 7 9 10 11 rings 6 13 20 21 25 26 27 rings 6 14 23 24 28 29 32 rings 6 9 11 16 17 19 22 rings 36 1 0 1 0 0 0 0 1 1