44246371 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 16 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 20 20 21 22 22 23 24 24 25 26 26 26 27 27 27 18 15 21 26 23 27 9 12 13 10 14 18 10 12 34 15 18 41 11 28 29 11 15 30 31 16 32 33 17 35 36 20 37 38 19 39 40 21 22 42 43 44 23 24 45 25 25 46 47 48 49 50 51 52 53 2 2 1 1 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 0.2541 4.7205 -2.1986 -4.883 3.4292 0.7425 1.214 2.5637 3.9928 1.6397 2.9739 2.1532 4.3648 -0.6883 3.5163 4.0072 -1.3033 1.192 -2.7611 4.982 -3.1434 -3.7308 -4.4955 -5.0831 -5.4654 -1.7084 -6.2848 4.4593 4.7804 1.6293 2.3404 4.4095 5.3781 0.2417 -0.8056 -1.2522 4.0167 3 -0.7509 -1.1984 2.9023 4.9716 6.0035 4.7104 -3.4492 -5.8375 -6.5328 -0.9025 -2.5035 -1.3179 -6.4109 -6.7948 -6.7343 -4.5536 -2.5356 1.4028 2.0177 1.5008 -1.8285 0.58 -3.3138 0.1912 -0.7388 -0.944 1.6896 2.5889 -1.5073 -2.3183 3.8082 -0.9394 -3.1543 -0.5824 4.9515 0.5753 -1.4257 0.8897 -1.1113 0.0465 2.4467 2.2642 0.238 -0.0448 2.5502 1.9315 2.8453 2.2786 0.7649 -0.8313 -2.3972 3.5442 4.1691 -0.0749 -1.686 -4.2671 5.2657 4.6569 5.8147 -2.3326 -1.769 0.2262 2.9613 3.1717 2.0604 3.2001 1.4836 2.417 0.1781 -0.039 0.5869 0.8491 -0.1944 0.3418 0.4951 0.0665 0.1783 0.341 0.1988 0.5102 0.0647 0.4972 0.0625 -0.7815 -0.7796 0.1998 -0.6223 -0.5454 0.0553 -1.1645 0.1907 -1.029 -0.3514 -0.2511 0.9422 1.1718 -0.5476 0.0822 1.5649 1.1308 -0.2237 0.7 1.3531 0.793 -1.8461 -0.5468 -1.1576 -1.5791 -0.031 0.5032 -0.8063 -1.1612 -1.6929 -1.451 -0.2854 0.2787 -0.4525 -1.1965 1.4966 1.517 -0.0449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3256300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.942 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689717459377054826 10595046 47 18270113638662561319 10937287 8 18193276510602138950 11135609 187 18192138503346630157 12107183 9 17910957937884790745 12788726 201 17203055063059386265 13590594 115 18121221974586324216 1361 2 18264205979539939797 138480 1 18193837033751416362 14251764 75 18340496654784947993 14790565 3 18338801220629185673 14840074 17 17532090677480691484 14849402 71 18408605842912321394 15196674 1 18341890771336034241 15439362 3 18410578418444404780 15840311 113 18335425617833932461 18681886 176 18341040814626000450 21033648 144 17968929915617806415 21033648 29 16878216485867663367 21709351 56 18339633426350811855 23559900 14 18199735965179758915 245318 6 17679313115613178284 24771293 8 18271507738403953434 283562 15 17541935838251343234 3004659 81 18130224857013869066 350125 39 18339641122815648064 397830 11 18115325423193012809 474 4 18408317808787430691 5104073 3 18411694366516358395 5312544 6 18410291427932678804 6058803 2 18272077272215347495 6327066 14 17973435796247916108 633830 44 18413668011009631119 7288768 16 17824536607172126666 7808743 9 17975972382558174168 9981440 41 18119808277500310080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.96 12.82 5.74 0.88 8.5 0.11 0.08 11.68 0.59 -8.22 0.18 0.67 0.17 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.33 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 32 21 19 59 41 94 121 97 100 125 10 65 95 118 108 60 81 112 34 55 134 91 36 133 49 14 113 28 56 111 116 101 93 136 63 1 122 8 31 92 85 20 129 30 26 107 138 105 40 109 51 83 82 11 110 47 103 53 4 87 74 72 22 132 99 64 46 43 9 23 137 71 96 6 128 52 42 44 73 115 38 45 50 124 123 66 67 130 120 27 70 57 89 69 54 80 3 119 79 12 90 39 102 78 62 88 18 33 104 13 127 126 5 77 114 35 117 86 75 131 15 61 25 16 84 24 48 17 135 68 37 76 58 7 106 98 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.38 10 0.21 11 -0.12 12 0.64 13 0.27 14 0.3 15 0.62 17 0.14 18 0.5 19 -0.14 2 -0.57 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 34 0.4 4 -0.36 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.47 7 -0.87 8 -0.49 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 5 7 9 10 11 12 rings 6 6 8 10 11 15 18 rings 27 0 0 0 0 0 0 0 1 8