1685231 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 17 17 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 16 16 17 17 17 18 18 19 19 20 21 21 22 23 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 35 35 35 15 20 12 14 24 34 35 34 12 13 14 11 16 36 24 27 44 12 15 20 21 15 18 19 22 23 24 22 37 23 38 25 26 39 40 41 28 42 28 43 29 31 45 30 46 32 34 33 47 33 48 49 50 51 52 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 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 -2.1562 -6.7103 -4.7464 -5.2039 3.2339 9.8818 8.3767 -5.473 -2.1185 4.1143 -3.217 -4.5717 -6.8966 -4.7977 -3.3685 -0.8217 1.7437 0.2885 -0.6491 -7.5677 -7.628 1.5713 0.6336 3.0812 -8.9551 -9.0154 5.5038 -9.679 6.3628 7.7311 5.9713 8.2194 7.3396 8.6488 10.874 -2.2523 0.1651 -1.4926 -7.1231 2.4008 0.7456 -9.4876 -9.579 3.8659 -10.7592 5.9772 5.3569 9.2783 7.7207 11.0706 11.7955 10.5489 -0.2918 2.3414 -0.7063 -0.1415 2.5578 -1.0423 -2.5107 -0.4086 -0.7556 0.3829 -0.5887 -0.5944 -0.3569 -0.279 -0.3916 -0.235 0.7927 -0.9423 0.9861 0.847 -1.5453 -0.4284 1.5 1.3279 0.862 -1.5302 0.6057 -0.3266 -0.479 -0.2589 1.904 1.0427 2.1242 -1.3858 -2.0751 -1.2765 -1.8913 1.5897 -2.4904 -0.9965 2.4561 1.7913 -2.4556 -0.6021 -0.3151 -1.4914 2.7913 1.2453 3.1372 -2.4139 -1.6592 -2.9089 -2.2633 0.304 2.0245 -2.5536 0.1441 0.233 -0.6825 -0.2124 0.9904 0.1498 0.2204 0.821 -0.0619 -1.4114 -1.0854 0.799 0.4182 1.2604 0.1473 0.1762 -0.1557 1.0701 -0.0432 0.2186 0.3191 -0.0127 -0.0129 0.2247 -0.0544 -0.2129 -0.125 -0.3275 -0.2837 -0.2595 0.2371 1.851 1.7761 -0.1763 -0.3403 1.4806 -0.5477 0.505 -0.0862 0.1809 0.3362 0.0385 -0.1016 -0.465 -0.3761 -0.7845 0.653 0.8663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0019B6EF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.4966 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17022902350421935997 10165383 225 17821726153015803475 10299344 5 17988925595547167076 106641 1 10087639299403827032 10674148 151 18412541007517291336 10930396 42 14189568612223742682 11408170 108 17703797969007661062 12082328 90 18411981369242156637 12089408 11 18131353037711973601 12741549 16 16272207479396034432 13553644 42 17823972339060352442 14202775 3 18337396036807090875 14856354 85 15502378954579481939 15131766 46 17413014757782862585 15183329 4 18260546723680889136 15198563 99 17603577496277164644 15510794 2 18260269676725945650 15728490 51 7781511508484672401 15773216 30 17241036592792883202 15840311 113 17895196661744158996 16664035 1 18273213110771458840 20105231 36 17967250901175004539 2026 5 18270117899946222870 21792934 111 12751520682839518266 21792961 116 17676487228731355456 232437 2 18410857663557407810 249057 3 16558750156664928217 3092352 35 18201439199940538283 3418910 222 13407073674041325927 4017518 198 17676205793544416819 439807 62 18342458141391246752 44280117 145 17970917893251175507 44389302 135 17275101692721307086 5381727 24 17847058909705207399 59682541 35 11024105460309258444 6081469 158 17490153010679398480 6126387 218 17632573834141015064 6201320 215 17988364754977589833 6691757 9 15841279237528910871 9663363 56 14046026291913939979 9937071 3 17989209231584121694 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 679.73 38.04 2.03 1.28 32.62 0.46 -0.53 -11.92 -1.41 3.16 0.03 -1.86 -0.27 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 76 23 136 97 198 105 234 219 175 19 84 207 252 160 61 236 106 165 39 148 82 177 164 34 192 126 129 217 68 186 247 55 161 210 194 203 223 108 52 77 125 141 134 31 215 117 204 122 213 255 98 220 172 24 90 15 42 240 163 133 118 191 18 30 110 38 124 231 60 196 143 225 154 221 128 226 135 127 81 250 95 238 230 4 197 40 92 21 184 211 44 254 86 245 159 249 9 50 13 157 227 229 26 224 6 36 162 132 212 176 242 49 107 180 69 228 235 22 208 80 167 178 189 10 155 65 199 246 16 218 27 209 99 183 248 54 103 62 102 11 153 3 233 174 29 131 100 200 253 120 193 201 241 214 139 187 146 66 251 151 73 47 37 202 111 45 113 244 243 169 115 46 182 216 116 91 144 109 138 130 104 170 96 88 147 237 25 173 14 145 101 89 179 150 205 206 72 53 51 17 63 195 78 67 70 168 181 190 41 7 28 222 20 140 33 85 56 64 112 94 87 79 142 156 158 137 48 232 185 119 114 5 152 149 166 57 83 71 58 239 121 8 43 12 123 32 188 93 74 1 59 75 35 171 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.14 10 -0.55 11 0.11 12 0.62 13 0.12 14 0.62 15 0.15 16 0.1 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 0.63 35 0.28 36 0.4 37 0.15 38 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 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.24 9 -0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 8 11 12 14 15 rings 6 13 20 21 25 26 28 rings 6 16 17 18 19 22 23 rings 6 27 29 30 31 32 33 rings 35 0 0 0 0 0 0 0 1 9