11674147 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 8 8 8 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 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 23 23 23 14 20 23 22 49 14 16 45 7 8 24 25 10 11 13 26 9 27 28 12 29 30 14 31 32 15 33 34 12 35 36 37 38 39 40 41 42 17 43 44 18 19 20 46 21 47 22 22 48 50 51 52 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 6 10 11 13 26 3 1 11 6 35 12 36 8 2 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 3.2504 -0.8619 -0.9845 3.2822 0.2823 -4.1987 1.4928 -1.0457 2.7948 -4.048 -3.0183 -2.2197 -5.4829 3.1261 -2.8099 3.6176 2.394 1.3188 2.3324 0.1818 1.1955 0.1202 -0.719 0.2238 0.4219 -4.2874 1.5596 1.3321 -0.9619 -1.2328 2.7251 3.6239 -4.0085 -4.9331 -2.8211 -2.4186 -6.3581 -5.6184 -5.4708 -2.7881 -1.8883 -2.8136 4.2617 4.1943 3.1983 1.4223 3.163 1.1607 -0.8507 -1.6515 -0.5955 0.0837 1.471 -1.8538 -3.7641 0.8592 2.7572 0.8517 3.1972 2.852 3.1559 -0.6371 1.3532 2.3537 1.0705 1.7491 -0.9294 -0.5302 -1.3875 -1.2254 -2.3462 -2.0217 -3.1426 -2.9803 -0.8523 3.3722 1.7209 1.4237 2.5776 4.2265 2.3099 3.9009 3.8057 3.5217 -1.2476 -0.9636 0.8622 2.8509 0.7469 2.1304 0.5077 -1.9876 -0.7108 -0.3372 -0.607 -0.8664 1.1877 -0.4786 -2.4839 -3.8857 -4.3639 -0.8362 0.1439 -1.1017 -1.7839 1.696 -0.3196 0.4562 -0.1679 -0.5947 0.6644 0.5915 -0.1346 -0.9574 0.2011 -0.2007 0.2092 -0.5927 -1.7965 0.2488 0.101 0.9745 -0.9104 0.8367 -1.048 -0.1745 2.7015 -1.075 -0.5001 -1.5277 1.5656 1.008 1.54 0.8526 -1.0141 0.4818 -0.0462 -1.5174 1.151 -1.1466 -0.3646 0.4524 1.1496 -2.0762 -1.25 -2.7171 -0.6344 1.1173 1.4133 1.7538 -1.5976 -1.8403 -1.0734 3.2753 2.2684 3.4038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B2222300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12038231 1 17836363752888111469 12156800 1 15687533628430510648 12596599 1 17697322810900920088 13122387 1 17403171500261729717 17492 54 18262227936672575717 19026451 147 18123151737683856655 19930381 70 18411698755956642205 20764821 26 16897072336789293509 21197605 99 18191879027218562675 238 59 18408891728145452448 463206 1 18412260640679559405 474 4 18335136471153587191 6287921 2 18200028435114075779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 7.55 5.02 1.57 7.98 0.17 -0.6 2.75 2.04 -2.61 0.43 0.2 -0.69 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 107 18 7 69 81 76 58 111 85 29 99 33 144 131 115 11 67 12 98 50 3 139 141 62 70 89 6 114 100 66 37 65 142 43 19 47 21 79 61 72 49 55 129 80 30 24 15 95 148 35 104 39 112 151 128 28 84 93 52 135 155 143 57 82 90 102 123 32 51 13 154 125 127 68 48 156 145 56 113 25 87 75 103 134 130 71 126 42 45 119 109 63 8 83 101 20 31 117 46 124 14 10 4 60 9 73 136 138 74 88 96 92 94 2 97 150 36 149 38 106 86 78 53 122 153 16 133 118 27 26 22 59 140 152 110 23 132 91 147 64 54 121 5 44 17 77 146 116 105 137 40 41 120 108 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 11 -0.29 12 -0.29 14 0.57 16 0.44 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 3 -0.53 35 0.15 36 0.15 4 -0.73 45 0.37 46 0.15 47 0.15 48 0.15 49 0.45 6 0.14 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 5 5 7 8 9 12 hydrophobe 6 17 18 19 20 21 22 rings 23 1 0 1 1 1 0 0 1 6