63402567 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 8 8 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 44 10 4 6 7 10 5 17 18 8 11 19 9 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 15 34 35 16 36 37 38 39 40 41 42 43 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 1 1 1 1 1 1 1 1 1 1 1 3 4 6 7 10 3 1 5 4 8 11 19 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 0.3764 0.1548 0.5 -0.6 -2.0342 1.8757 0.4598 -2.862 3.1024 0.3184 -2.7246 0.6368 -4.2632 4.4248 -5.0143 5.6491 -0.6757 -0.2253 -1.9837 1.8504 2.031 -0.4823 1.2271 -2.329 -2.9465 3.0132 3.1509 -3.6864 -2.1151 -2.8976 1.6284 -0.1145 0.5422 -4.1889 -4.8525 4.5216 4.4085 -5.1318 -4.4838 -6.0118 5.606 5.7196 6.5608 0.266 -2.0036 -1.993 0.1698 0.757 0.9879 0.4058 0.8598 -0.309 -0.1649 -1.3648 2.0391 2.3758 -0.1192 0.1693 -1.4403 -0.3699 0.1502 1.7302 1.4269 -0.0254 1.4814 0.613 0.4234 -1.0328 -0.7562 -1.2538 0.2335 2.3484 2.9458 1.6534 2.6613 2.8821 2.7599 0.3178 0.5673 1.2577 -0.2359 -1.8847 -2.1557 -1.2845 -1.4607 0.0455 -0.1028 -2.9733 1.0975 -1.1368 -0.0597 0.8955 0.3442 0.6563 -1.4513 0.2557 -0.072 -0.0934 1.2276 -1.445 -0.3343 0.6261 -0.413 -0.0975 1.8081 1.2435 -0.6564 1.6666 0.8078 -1.9558 -2.1018 -0.3693 1.2543 -0.1583 -1.0907 0.8084 1.3096 2.2379 -1.0828 -0.8343 -2.4664 -1.3365 0.2815 0.7184 1.6449 0.5805 -1.0495 -0.8358 -0.1768 -1.1077 0.4459 0.9998 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C7724700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.18 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18040439875561133728 10922049 32 17489868228640854758 11132069 177 18263368005850834700 11680986 33 17972604552292606600 11806522 49 18412543219341117139 12011746 2 17967529077679940258 124424 183 16009033882108646465 13134695 92 17313108578696071829 14115302 16 18337673139421691143 14178342 30 18268444451131248161 14787075 74 18059851826332334344 14993402 34 18113058255068177404 16945 1 18272100412723197387 17862501 102 18342454846122487810 18222031 100 18187077373644917184 19010151 120 18040996237103392149 192875 21 18334298707881469469 200 152 18408881854558645857 20473742 2 17313383503762876589 23402539 116 18409444787094866541 23419403 2 16108035223317642396 23557571 272 17632303337364749425 23559900 14 18199183065660677048 3250762 1 17322664176807800580 3286 77 18272646861781929080 474229 33 18131067155734982839 69090 78 17989484147623141974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.53 8.98 2.04 1.23 3.33 0.22 -0.2 -2.51 0.4 -1.08 -0.27 -0.06 0.43 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 589.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 205 150 167 110 122 109 202 182 47 24 62 50 46 60 29 207 218 83 58 215 26 39 145 27 174 108 44 75 87 130 138 136 64 180 188 13 156 217 31 88 9 28 72 57 79 91 25 172 107 43 191 77 175 68 149 214 63 124 165 198 90 159 187 163 38 121 49 173 183 185 100 61 101 178 113 134 94 20 117 99 35 125 204 81 179 106 70 76 19 189 54 118 112 211 55 97 2 67 45 148 74 4 216 56 210 116 59 220 160 128 51 157 93 120 213 209 126 30 131 164 200 16 139 219 169 154 158 66 129 199 18 197 12 7 65 21 181 194 176 141 151 36 48 119 69 137 85 33 92 41 78 146 135 132 111 144 195 71 22 208 73 98 123 96 3 201 152 105 147 155 37 103 190 203 127 42 184 104 10 52 206 95 17 153 168 177 80 5 143 11 89 114 34 171 32 8 115 166 102 162 186 23 170 133 86 14 192 53 142 6 193 212 161 82 140 40 196 84 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 10 0.66 2 -0.57 3 0.06 44 0.5 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 10 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 3 1 2 10 anion 3 3 4 7 hydrophobe 3 5 8 13 hydrophobe 5 3 6 7 9 14 hydrophobe 16 2 0 2 0 0 0 0 1 1