4093822 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 17 16 9 8 8 7 7 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 27 27 28 28 17 18 26 29 12 13 8 9 13 12 14 15 10 11 30 12 31 32 16 33 34 35 36 37 17 18 38 39 19 40 41 42 43 44 21 45 20 22 23 24 25 46 47 48 27 49 28 50 26 51 52 53 54 55 29 56 29 57 1 1 1 1 2 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 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 8 6 10 11 30 3 1 17 1 13 21 45 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 -4.1227 0.0006 6.6012 0.1239 -3.7362 -1.9537 0.8606 -1.5285 -1.1513 -2.6353 -1.1076 -0.0078 -3.0508 0.6838 2.009 -3.0889 -3.3998 -0.2187 3.2338 -1.2538 -4.4058 3.4929 4.1122 -1.8751 -1.6801 -1.2912 4.6306 5.2498 5.509 -0.6496 -1.765 -0.7675 -3.5074 -2.2554 -0.7172 -0.313 -1.932 1.6569 0.3053 1.7542 2.2413 -3.5773 -3.8092 -2.2421 -2.5149 -4.6657 -4.0054 -5.3287 2.8213 3.9309 -2.7086 -2.1032 -0.8329 -2.4438 -1.5617 4.8332 5.935 -0.5939 3.5794 -1.7765 -1.1588 -2.5981 -1.6508 0.7329 -2.8797 -0.4705 -3.4424 -3.9059 -0.3451 -1.6056 1.6814 0.9877 -2.4504 -0.257 2.8183 0.2509 3.3797 0.5138 -1.0349 0.8517 4.4487 2.9334 4.6635 -1.7198 0.1668 -1.1189 -2.6732 0.4278 -0.5752 -3.7687 -4.3389 -4.8043 -3.5245 -4.2283 2.0878 1.1716 0.6675 2.0542 -1.5775 -2.9265 -2.1054 0.3444 1.4683 0.7284 -0.0596 -1.5151 1.856 5.0342 1.9248 2.9268 3.5975 5.4051 -2.7204 0.6349 -2.8462 -1.0498 0.6164 -1.3633 -0.899 0.2365 -0.2407 0.8961 0.5462 1.797 -0.1507 -0.4452 -0.6301 0.8519 -1.107 2.8604 -1.25 0.4684 -0.6477 1.1834 -0.4038 -1.1223 0.2542 0.4753 2.5314 -0.7537 -0.6953 0.6811 0.2063 1.5198 0.5161 1.5651 1.221 2.3032 0.3411 -0.7974 -0.7929 1.149 1.7403 -2.1252 -1.1709 2.4169 3.5335 3.4622 -1.4604 -0.8735 0.592 -0.2589 -1.8283 0.6266 0.8423 2.49 3.2253 2.9499 -1.4919 -1.0654 1.3816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E777E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.7994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18335981961415035192 10930396 42 17910351222457431306 121448 382 18195524796553067876 12156800 1 17838860821262607529 12160290 23 17984450488564585268 12293681 4 18409732871968171623 12422481 6 17913803568277150609 12553582 1 18125745588582179702 12788726 201 18266162964144722058 13004483 165 18341326781916111788 13134695 92 18126562564080969573 140371 6 18409173212096830052 14251740 79 18266451023216776237 14866123 147 18121500146670289834 15361156 5 18342749494434016830 15463212 79 17975972059897894620 15815584 197 17839179963356152988 15927050 60 17764305038207000598 20600515 1 18187932806275516828 20775438 99 17045939537380958807 21304303 282 18118675522514699085 23558518 356 18193564367642178614 23559900 14 17833255794663224991 24893989 43 14443861535598281856 24893992 56 18407759241145946325 255183 313 18127424349538340305 283562 15 18268420253084880077 3027735 51 18268425724720149895 3178227 256 18337687386345066619 3380486 145 18054776541172956902 4015057 19 18122329444667589895 445580 42 18335431153101855947 469060 322 18116733815440963069 508706 21 18196108655108737590 57527585 103 18189641417713098287 59755656 520 18048031862144832580 6004065 56 17985243403920184335 633830 44 11891869706679435082 7226269 152 18336820922851094198 79837 15 18050015398032197320 81228 2 18341627983351059028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.55 9.75 5.98 2.07 15.89 4.63 0.45 -7.42 -1.04 -5.45 1.87 -2.8 -0.42 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 167 90 146 190 117 26 7 35 131 168 51 116 109 179 108 150 204 184 100 96 107 89 62 202 171 79 144 170 205 197 41 98 118 17 99 151 152 61 38 156 161 111 40 67 174 24 172 120 165 134 92 82 28 47 141 30 133 196 80 155 175 153 42 180 206 101 72 73 166 148 37 12 162 191 87 45 22 135 85 207 159 188 128 136 183 169 137 199 203 69 125 122 106 105 71 13 114 121 163 76 31 66 189 94 83 43 15 97 19 59 115 178 160 164 95 57 138 181 126 29 123 119 23 182 195 25 185 39 176 5 84 16 44 147 110 53 103 56 8 34 54 193 130 93 58 32 140 102 158 81 50 70 55 143 124 112 145 86 187 201 33 127 198 192 139 157 65 27 64 46 77 78 18 10 132 75 36 11 21 14 74 49 142 68 20 154 9 186 104 194 2 113 60 3 52 177 129 91 173 48 149 200 6 88 63 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.29 12 0.57 13 0.57 14 0.48 15 0.44 17 0.35 18 -0.14 19 -0.14 2 -0.08 20 -0.18 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.11 27 -0.15 28 -0.15 29 0.19 3 -0.19 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.66 8 0.3 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 16 hydrophobe 1 4 acceptor 1 5 acceptor 5 2 18 20 24 26 rings 6 19 22 23 27 28 29 rings 29 2 0 2 0 0 0 0 1 1