46266255 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 9 9 9 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 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 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 17 17 18 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 33 33 33 34 34 35 36 36 36 32 32 32 14 19 30 11 12 14 13 15 19 24 44 18 30 46 15 17 19 37 38 14 16 20 18 21 22 39 25 23 40 26 41 23 42 43 27 29 28 45 28 47 31 32 48 34 49 33 35 50 36 51 52 35 53 54 55 56 57 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 54 55 56 57 -7.1958 -5.2392 -5.3931 1.1895 -1.9675 7.2813 0.0648 2.4629 -3.5043 5.0024 0.1673 -1.1734 2.3789 1.1462 1.3763 3.5358 -0.8892 4.7922 -2.2407 1.5149 3.3487 -0.7403 0.4626 -4.7516 5.8617 4.4182 -5.9414 5.6747 -4.7813 6.1918 -7.1609 -5.9398 5.983 -6.0008 -7.1906 7.2569 -1.4802 -1.0145 -1.8464 2.4508 2.3776 -1.5645 0.5814 -3.5512 6.8644 4.1892 4.273 6.5066 -3.909 -8.1006 5.599 5.2214 -6.0255 -8.1401 7.6532 7.0638 8.0316 -1.1843 -1.9457 -0.2363 1.6619 1.4708 -0.4465 -0.0758 -0.4646 0.2966 -0.3627 -1.1523 0.1214 0.5293 0.7692 -1.3278 1.4469 -2.0463 0.9859 0.7214 -2.3905 2.7978 -3.1005 -3.2738 0.6329 1.8758 3.6877 0.123 3.2267 1.4858 -0.9835 0.4661 -0.7929 -2.4739 1.829 1.3192 -3.1897 -0.8244 0.8306 -1.9627 -2.5322 3.1716 -3.7862 -4.0929 -0.3243 1.6042 -0.9672 4.7393 3.9209 1.9229 0.0817 -2.9137 -2.6032 2.493 1.5864 -2.781 -4.2566 -3.0852 1.992 1.427 2.7529 1.335 -0.8229 1.0398 0.2611 -1.1752 0.5108 0.4601 -0.6618 1.0061 -0.35 0.4966 -1.3441 -0.234 -0.8997 0.1588 0.1091 -2.2485 -0.5268 -1.8028 -2.4769 -0.067 0.2588 -0.4267 0.4525 -0.0339 -1.1703 0.8692 -0.1311 1.6333 1.0929 -1.7541 -1.2344 1.5042 1.4654 1.8266 -0.3957 -2.7844 -0.8409 -1.9765 -3.1797 1.3146 0.5545 0.3722 -0.6561 0.0432 -1.6336 0.2555 0.1654 1.8703 -2.6134 -1.6891 2.4397 1.6522 0.7375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C1F78F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 17917999365036683423 11719270 70 18131066009052529102 11991303 11 18270399524275780047 12107183 9 18341039749726857078 12128747 34 17386560241961350074 12422481 6 18334572477364766949 13782708 43 18041006141234615259 13811026 1 18113613487081594281 13911987 19 18130794511665031629 14068700 675 13912599498456327935 15131766 46 17826516858270328044 15183329 4 17918276479989007797 16728300 4 17973707092521426202 19301679 30 17975119948221378674 19319366 153 17846776287022656799 21623969 137 18343029895631771645 21781055 127 16988300702885369362 21814621 53 17821729446406796633 22149856 69 17274002210630430347 22223350 30 17844511404880953650 23569917 315 17917996061975537038 24771293 8 15984816065102745256 249057 3 18343018918028010332 3178227 256 18342177752023046618 397830 11 18040719216060326809 4144715 1 17604438499675251337 6058803 2 17910376610220348062 6086070 43 17202759440074909938 6371009 1 18059851740596875952 6691757 9 17561072627563167030 77296 10 17966972716338116467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.51 21.07 3.8 1.95 11.34 0.46 0.12 -2.79 8.78 -6.72 -1.57 2.06 1.54 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1489.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.5 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 19 39 30 136 113 77 126 157 93 41 164 162 186 115 109 181 144 100 148 14 4 59 185 101 58 152 56 143 131 179 50 154 84 137 183 120 142 175 79 86 94 180 54 145 169 5 11 150 72 182 25 140 57 33 174 153 91 147 71 27 103 51 74 80 96 177 122 55 68 129 111 132 7 49 161 134 104 83 34 190 13 158 82 163 32 178 75 40 81 107 191 187 133 173 159 35 62 141 42 76 61 119 15 18 106 87 90 12 65 112 170 8 26 69 92 60 89 46 9 168 108 23 156 66 176 155 123 88 125 117 45 146 128 2 135 189 70 139 44 63 29 99 64 6 16 43 167 36 166 3 130 53 37 151 97 192 102 118 114 184 38 73 98 21 24 110 48 31 52 67 172 20 22 105 188 28 165 85 116 78 138 95 149 17 10 160 127 47 124 121 171 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.34 10 -0.55 11 0.12 12 0.36 13 0.36 14 0.63 15 0.18 16 0.09 17 -0.15 18 0.12 19 0.57 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 0.57 31 -0.15 32 1.16 33 0.06 34 -0.15 35 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.15 54 0.15 6 -0.57 7 -0.48 8 -0.63 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 11 15 17 20 22 23 rings 6 16 18 21 25 26 28 rings 6 24 27 29 31 34 35 rings 6 7 8 11 13 14 15 rings 36 0 0 0 0 0 0 0 1 10