20657898 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 58 59 9 9 9 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 1 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 8 8 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 36 36 36 37 37 37 15 17 15 20 35 14 16 19 23 35 13 23 35 15 18 38 39 17 40 41 42 43 21 22 23 44 45 24 46 47 25 48 26 49 27 28 31 50 31 51 29 52 30 53 32 33 32 34 54 55 36 56 57 37 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 14 10 18 15 38 2 1 15 7 14 8 39 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 53 54 55 56 57 58 59 -3.93 -4.0748 -2.2704 -2.6737 -4.6472 -4.0575 1.8241 0.2992 5.3466 3.1028 5.2652 3.3004 3.5706 2.6796 1.4858 3.3749 2.1727 2.3453 4.3081 -0.8587 1.7337 2.6509 4.3312 -2.0738 1.4276 2.3448 -2.5671 -2.7108 -3.6972 -3.8411 1.7332 -4.3342 -4.2247 -4.5223 4.7796 -3.617 -3.9757 3.5289 1.3126 3.6103 4.2366 1.31 2.4195 5.2298 4.2943 -0.9212 -0.8143 1.4675 3.1254 0.9466 2.5818 -2.0673 -2.3231 1.4935 -5.2132 -5.3161 -4.034 -4.4311 -5.5989 3.0825 4.8329 3.5994 -2.507 -3.0639 -0.9604 0.2412 -0.4763 3.6344 0.1756 1.9431 1.1769 2.1653 -1.0711 -0.7926 1.2299 1.452 -2.2324 -0.0241 -0.6695 -1.9876 -3.5397 1.0618 -0.3234 -3.0497 -4.6019 0.9814 -1.3068 1.3028 -0.9853 -4.3568 0.3195 2.6979 -2.037 2.6658 3.5646 -2.1413 -1.3815 -1.7011 2.1796 0.9508 1.8366 2.1922 -0.0219 -0.9607 -1.7135 -0.0399 -0.9816 -3.7441 -2.8595 -5.6199 1.7484 -2.3229 -5.1839 0.5711 2.6866 3.1615 -3.0105 -1.8306 1.3094 0.0201 -0.0046 1.9703 2.7067 2.6345 -3.4146 -1.7598 2.6649 -0.8458 1.1119 1.8878 2.6242 -1.5358 -2.4849 -1.8409 -2.7469 -0.6058 -0.0303 -2.5567 0.6237 -0.9847 0.9862 -1.7472 1.4743 -0.134 -1.7524 -0.9903 -1.0006 -0.2387 1.0956 -0.2438 -1.0065 0.5704 2.174 0.0851 1.9854 -2.1641 -3.0772 -1.3477 -2.4622 -2.1899 -3.5148 -0.6238 0.5362 -2.8891 -3.4539 0.9351 -1.9407 2.4294 -0.4291 -2.3395 -0.983 1.7573 0.345 -0.8962 -1.9824 0.0729 0.6144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013B36EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17971463009946925059 10842077 115 18187919539369633919 12128747 34 18194398892450907118 12422481 6 17822281440263025426 12633257 1 16877935040649586558 13583140 156 18271811168192976255 13642711 20 17773331212590663482 14705955 166 18188767383130508144 14739800 52 18270949155387695621 17974551 9 18121216485212146047 19304152 47 18339913935150050992 20764821 26 17903081375527409359 21049683 118 18046631101811757753 22122407 14 18059285461816543844 23559900 14 18115029593375587895 24941158 1 18201446822426528374 469060 322 18054220209759312063 5081480 168 15983727496978240924 57527306 92 13526888779486506170 6004065 56 17903362846958914323 6703917 75 18262525900941209524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.27 11.7 5.91 3.23 2.57 0.16 0.01 -7.55 6.62 -0.16 3.65 -1.5 -0.55 4.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 188 45 208 5 50 176 8 67 117 141 209 155 85 168 22 161 69 110 199 104 157 152 99 88 91 194 160 108 200 187 38 53 169 46 142 158 18 95 163 214 174 196 216 64 14 84 171 40 49 16 207 201 89 111 134 211 156 83 129 143 133 180 135 28 123 185 173 82 172 183 205 29 215 71 103 121 136 197 118 151 159 164 63 48 109 55 57 192 101 204 54 213 114 31 126 167 74 147 195 44 70 39 34 41 76 51 107 178 189 125 56 73 98 127 119 13 65 77 190 198 145 202 122 15 177 153 47 162 96 150 62 102 148 206 19 217 100 186 60 113 68 116 3 92 182 154 20 33 210 93 58 166 75 193 9 181 10 61 80 36 32 21 26 132 59 124 78 86 81 144 139 131 175 2 35 165 30 130 43 203 106 79 137 11 184 97 120 138 25 212 140 66 146 7 112 52 72 115 87 90 12 105 6 149 170 128 37 17 23 94 27 42 191 24 179 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.34 10 -0.81 11 -0.66 12 -0.21 13 -0.21 14 0.41 15 0.56 16 0.27 17 0.28 18 -0.14 19 0.33 2 -0.34 20 0.42 21 -0.15 22 -0.15 23 0.6 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.14 35 0.99 36 1.02 37 1.02 4 -0.34 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.34 7 -0.56 8 -0.56 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 cation 1 11 donor 1 13 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 12 13 23 35 rings 6 18 21 22 25 26 31 rings 6 24 27 28 29 30 32 rings 6 7 10 14 15 16 17 rings 37 2 2 0 0 0 0 0 1 1