4678 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 7 27 8 30 11 14 33 11 12 24 7 8 9 10 11 15 16 17 18 19 20 21 22 23 13 25 26 14 28 29 31 32 1 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 1 1 1 1 1 1 7 1 6 11 15 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 -1.1368 -4.0927 0.1796 5.1414 1.0936 -2.1806 -0.8579 -2.884 -3.1265 -1.9162 0.1749 2.182 3.4438 3.9795 -0.4084 -2.2525 -3.1554 -2.6456 -4.0492 -3.4131 -2.8469 -1.3267 -1.3674 1.0126 1.8654 2.3737 -1.4254 4.2206 3.2482 -3.8555 3.2514 4.2579 4.8772 -1.8058 1.1311 0.4635 -0.931 0.4861 -0.2318 -0.894 0.5266 -1.3426 0.7328 0.093 1.3948 0.6724 -0.295 -1.4807 1.318 -0.149 -1.9307 -0.9252 -2.0313 1.0752 0.2428 1.622 0.1239 2.1038 1.961 -1.3009 1.4076 0.1244 1.9092 -1.0708 0.2351 -1.4268 1.0716 0.229 1.7246 -0.2099 -0.4079 -0.4755 0.0123 0.6768 -0.9915 -1.6488 0.552 -0.1301 0.323 -0.7257 -0.7976 1.0926 1.4934 -1.7815 -1.4101 -0.1892 -2.1145 -2.4321 -1.3207 -1.3534 0.6425 -1.0476 1.8498 0.5669 1.2536 -0.3028 -0.9814 -1.6415 0.5838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000124600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.83 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17846211146446146230 10465860 250 16845572011092071834 11615757 297 12612755713890840022 12186901 62 16515400742191984038 124424 183 17132113537178031425 12932764 1 17313374673621442888 13024252 1 13551460502098279219 13296908 3 17060054895347217032 14943859 89 17989208148829746281 16945 1 17386275588513791349 17834072 14 16702299049134173384 17834072 8 18201440237929758316 18186145 218 18334566958532354968 1986462 14 18410572911415045142 200 152 17561363981022063582 20279233 1 13901911111251846092 20645477 56 17895192259602906236 20645477 70 18273217504517351062 20653085 51 18040721414925586512 20671657 53 18343867714976269724 22485316 2 17132111355835525654 22854114 59 9799693697180362702 23402539 116 18342734100654224325 23559900 14 17775562053379999936 3286 77 17916295207385455901 347723 3 15913049777384860137 58051976 100 18413107294354671127 81228 2 16955637724763361731 9882013 296 7853571309908560024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.66 7.91 1.39 1.25 7.52 0.23 0.01 0.74 1.3 -0.38 -0.08 -0.58 -0.03 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 491.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 118 136 70 113 149 54 130 86 161 139 62 101 21 60 105 155 74 115 38 123 17 153 50 159 23 82 63 146 145 122 61 75 66 142 26 120 150 148 32 49 158 18 58 116 85 78 119 128 4 43 64 91 133 41 87 51 125 19 132 104 11 126 83 16 112 68 98 152 100 134 29 35 20 137 24 141 5 72 33 34 40 71 90 46 127 56 103 39 111 57 25 77 3 97 99 31 13 138 79 47 15 8 10 37 9 69 143 92 157 27 53 22 95 14 65 89 110 131 48 36 94 106 2 55 81 121 109 93 140 45 59 73 124 6 129 42 160 67 7 156 96 108 114 80 135 76 30 28 144 151 102 107 84 12 44 154 117 52 147 88 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 14 1 -0.68 11 0.57 12 0.3 14 0.28 2 -0.68 24 0.37 27 0.4 3 -0.57 30 0.4 33 0.4 4 -0.68 5 -0.73 7 0.34 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 3 6 9 10 hydrophobe 14 1 0 1 0 0 0 0 1 2