68739740 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 17 8 8 8 7 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 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 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 23 24 24 24 25 25 26 26 27 28 29 29 30 31 31 31 27 14 16 17 24 28 31 12 13 42 19 23 22 25 48 22 23 10 11 14 32 12 15 33 13 34 35 36 37 38 39 40 41 43 44 45 17 18 21 19 46 20 21 22 47 49 50 51 52 26 27 28 53 29 30 30 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 9 10 11 14 32 3 1 10 9 12 15 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 58 -4.3776 3.4549 2.039 -6.3705 7.4037 -0.6455 -2.8559 -2.7633 5.3929 5.2289 6.3048 6.6062 7.6263 4.0563 4.4416 2.082 1.3806 1.392 0.0009 -0.6962 -0.0097 -2.0845 -1.9923 2.398 -4.1423 -4.6248 -4.935 -5.8998 -6.2101 -6.6925 -5.5079 5.8751 4.6813 6.5094 5.8115 7.1587 6.4768 8.225 8.2132 4.2299 3.4088 6.9098 3.403 4.4171 4.893 1.9512 -0.535 -2.4982 -2.5072 2.9164 3.0728 1.5041 -3.9704 -6.8407 -7.6865 -6.0452 -5.2904 -4.598 -2.8148 0.582 -1.8021 0.6647 -1.3888 2.978 -0.5007 1.8306 0.7088 -0.713 0.6582 -1.362 -0.0413 1.3545 -0.7154 0.5695 -0.6239 1.7716 1.8123 0.6005 -0.6123 0.6812 2.9239 -2.5284 -0.7419 0.079 -1.777 -0.1355 -1.9912 -1.1704 1.704 1.3444 -1.3394 1.6762 0.1308 -0.8355 -2.3935 -0.1066 0.5444 2.3675 1.4422 -1.9378 -0.4091 -1.7205 -0.0409 2.6994 -1.5572 -1.2699 3.8662 -3.4407 -1.9367 -2.8067 0.8585 -2.7932 -1.3421 2.2442 2.4285 1.2995 -1.9596 -0.6221 -0.3608 2.3378 0.3557 -1.0842 -0.7079 -1.0107 0.769 1.356 -0.4672 1.5816 -0.1624 0.3989 2.6689 -0.6695 -0.5386 -0.8521 -0.908 -0.7745 -0.5906 -0.8355 -1.126 -1.5353 -0.2003 0.819 -0.6962 1.3426 -0.1728 0.8465 2.7981 1.5245 0.6392 -0.8201 -1.2938 2.3701 1.9297 -1.0775 0.5553 0.016 1.2792 -0.3483 2.5141 3.1039 3.4041 -0.9623 -0.4771 -1.2677 -1.2679 -1.2281 -2.1619 -2.1025 1.193 -0.5484 1.2504 3.5845 2.0059 3.2545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418E29C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.7459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16128655296870549826 10319926 262 17346600811068893649 11796584 16 15430307071000860825 11963148 33 18334565872096546510 12422481 6 18343861112867861038 12760667 363 17967250910244740057 13533116 47 17968094270213237572 13540713 4 18124598578689349948 13782708 43 18342447150137296326 14849402 71 18056762250478304352 19319366 153 12895082799196959908 19377110 9 18261397732247311152 21033648 29 15338574764814668121 21150785 3 12757152385459604722 21267235 1 18260548927083468828 21796203 349 18043558138156966377 21814621 53 16200169676372285166 23522609 53 18194428742506217556 23569914 2 15120941735983837907 2748736 6 11024110953704402754 2838139 119 13183026198302186753 3383291 50 17603580846498867658 3633792 109 15936403434122978222 392239 28 18410009935718102533 465052 167 18259698996195141286 5028188 123 17916875724367074028 5104073 3 18196093244243320240 57724786 102 16414332629357622696 999808 66 17022628576284345657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.3 20.54 2.76 2.04 10.29 0.16 1.43 -7.5 11.25 -2.44 -1.32 -1.32 0.25 -2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.755 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 51 47 106 36 108 62 22 41 102 43 82 73 50 67 80 87 61 10 72 79 110 70 109 37 95 105 31 99 46 69 85 14 17 104 98 57 93 23 44 90 71 101 97 54 66 75 94 38 9 88 18 24 58 91 52 103 96 76 64 74 19 68 53 83 92 35 100 13 59 77 45 11 55 26 6 81 40 56 25 42 28 8 84 30 49 27 4 39 7 78 63 32 65 20 89 15 86 107 21 12 3 29 2 60 33 16 5 34 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 12 0.27 13 0.27 14 0.28 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 21 -0.15 22 0.41 23 0.47 24 0.28 25 0.1 26 -0.15 27 0.18 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.36 42 0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.9 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.6 8 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 23 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 13 rings 6 6 8 19 20 22 23 rings 31 2 0 2 0 0 0 0 1 3