32490 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 7 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 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 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 -2.0637 -1.4305 3.479 0.0762 2.0481 2.5972 1.2427 4.6304 3.9276 -3.3971 -4.2573 -1.1652 -5.6876 2.8461 1.3952 3.118 1.7526 1.8445 0.9241 0.1677 5.1622 5.3453 4.3464 4.5073 3.0704 4.5471 -3.3776 -3.797 -3.8208 -4.2446 -5.7246 -6.2829 -6.1546 0.2198 -1.8769 0.7489 -0.4143 -1.0762 0.3373 -1.253 -0.15 2.1288 -0.04 1.1836 -0.7939 0.9861 -1.8256 -1.3062 0.3729 1.0337 -1.0237 -2.2983 0.5156 -0.253 0.228 -1.1433 2.2489 2.8103 2.4553 -0.2524 -0.9103 2.0593 1.4072 0.8002 1.8798 0.1383 -0.3402 0.3512 -0.1849 -0.6376 0.6873 0.9006 -0.5984 -0.2828 0.01 0.1126 -0.1635 -0.16 0.3059 0.7279 1.5402 1.8668 0.9768 -1.4833 -0.6806 -1.0353 0.6701 -1.0239 -0.6429 0.9325 0.0492 -0.8327 1.188 -0.4209 0.3316 -1.2369 1.3842 0.0948 -0.2053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007EEA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.7188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18411142432726509820 10354089 29 18113620079698170592 10447042 23 9151175316273928064 122479 349 18409729594649889211 12815109 37 8286196145573069308 14123255 352 18188202101400572477 14123260 362 17846506919848753929 1420 369 8214149568063335489 14251710 61 8213882395818266072 14252887 29 13912322344026624080 14445660 50 18113616823865033834 15501527 16 18410577296845673001 177051 138 8718558220113904192 17834072 32 18339644541594070784 17834072 8 18131359592364616198 20374829 77 10015579493906166917 20605781 2 18413388731130161545 20621476 66 18118404180289726820 20621476 91 17241346775736421753 20645477 56 18334862701617230959 20711983 171 18341891956805082406 20724930 31 7781512616079351527 21119208 17 15195562399126873497 212847 35 18272647922369449160 21354914 55 18408321086105868909 21501925 9 8646769997718860662 21652331 79 18408039598234155165 22485316 2 8214142953976794583 22959321 60 18187650253209117329 23402655 69 17775283858919494092 3060560 45 15482665767307181844 449060 50 18334295361974975063 449060 62 18272087167228594873 4990 188 13254792439017718077 633830 44 18335979874287730270 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 245.83 11.17 1.72 0.79 8.15 0.29 -0.06 6.44 -0.4 -0.82 -0.04 -0.25 -0.06 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 450.822 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 189 145 204 144 59 214 157 180 135 28 113 183 4 203 169 158 44 188 219 147 190 41 91 185 213 53 162 13 17 195 175 191 82 33 161 48 36 205 122 120 87 148 111 206 95 72 75 22 3 197 139 119 100 108 15 114 207 51 152 94 208 8 209 211 2 181 149 199 187 23 50 26 130 43 166 88 20 125 140 184 68 116 129 124 71 55 35 31 70 9 103 215 134 165 210 133 168 11 96 179 21 174 18 176 69 52 212 86 78 19 16 126 172 37 110 137 98 159 123 171 62 164 93 109 90 117 194 74 138 186 216 92 202 128 79 5 57 167 173 99 146 153 154 196 200 156 136 104 42 102 89 218 27 127 193 38 39 10 81 163 217 177 142 60 29 170 76 80 67 132 63 66 30 118 47 61 46 12 49 121 64 40 107 106 160 32 143 151 201 155 56 115 24 131 112 85 65 101 198 6 105 34 25 97 58 192 141 150 54 178 7 77 83 14 73 45 84 182 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 10 0.28 12 0.78 2 -0.57 20 0.37 3 -0.81 4 -0.73 6 0.27 7 0.3 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 13 0 0 0 0 0 0 0 1 2