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55 56 57 58 59 60 61 62 63 7.774 6.3858 7.6713 0.4024 -2.4651 -1.4494 1.8579 0.4726 -0.2035 0.8937 -7.2586 -0.4447 -6.0253 0.7005 1.5918 -7.9681 -7.0385 -8.283 -2.4911 -3.7193 -6.1118 -4.7858 -4.9589 -3.6329 2.8654 3.9135 4.889 3.9112 5.8604 5.8625 4.8847 6.8994 1.3834 -0.4146 0.0267 1.5794 -1.3118 0.0905 -0.8111 -1.5583 0.9067 1.9754 2.4376 -6.6029 -6.3827 -7.9882 -8.6167 -7.839 -9.1776 -7.2941 -8.2933 -8.8589 -7.064 -4.6612 2.009 -5.0472 -2.6855 3.3269 2.3802 4.9 3.1558 6.613 4.8744 1.187 2.8593 2.4588 -0.2473 -2.3473 -1.1567 -2.0051 -1.9313 -1.8809 -0.5302 1.7355 -2.6366 0.9103 -1.2651 -0.5504 1.9489 3.171 1.0515 -1.4558 -0.6338 -0.3853 1.4339 -1.1573 0.662 -1.6574 -0.7481 -1.261 0.6093 0.9408 -0.4166 1.4538 1.8441 -2.5389 -2.9091 0.135 -0.0749 -2.0197 -2.8717 -3.5858 -0.4213 -0.8363 0.4474 -1.245 3.1341 3.7694 3.7137 0.081 0.882 1.6705 2.4353 1.0017 2.5791 -0.8181 2.4366 -2.8497 -2.1661 1.121 -2.5886 -1.1965 -2.3168 1.0227 -0.8358 2.5101 -1.1197 -1.0593 0.6409 1.3596 1.3772 -0.3345 0.9344 -1.7205 -0.329 -2.2168 -0.0521 -2.7283 0.0992 0.7381 -3.5706 1.3208 -0.6347 -1.0097 0.5327 0.3827 0.6087 -0.2685 0.7505 -0.1267 1.9104 1.3368 0.4819 1.6579 0.2695 -0.0516 1.1244 -0.3036 -1.6451 -0.0049 -2.2921 -1.4928 -2.9865 -3.6536 -2.3221 -1.0226 -4.374 -3.8077 -3.567 -1.64 0.0084 -0.7168 -0.6265 -1.9977 -1.1444 2.0358 1.7651 1.2157 0.9021 -0.6623 0.3916 1.145 -0.393 2.2584 2.7787 0.2241 2.3209 -0.716 1.3794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 02F86FC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10 15 17775284993613851929 10670039 82 17240474832117290032 10693767 8 5472871316057022556 10883706 17 7204476845002108068 10906281 52 18187357779565051427 11297750 10 16841650229527082754 11386260 185 15791740659345019032 11399510 152 13829036546453733940 11621639 208 17539402545775000621 11991303 11 17313394374621002663 12539765 74 18336263552477688191 12838863 1 14057266654977176060 13782708 43 10375576119574251049 13911987 19 17530682108933280627 14251757 52 18344148098472215752 14931854 50 14707208838051868459 14951699 99 18202283619230088933 15183329 4 16081085982772386440 15188451 53 9367351440088227650 15461852 350 18333736793685047255 15510800 12 10591769826289348504 15840311 113 18131349743123826695 17852330 162 14563958850116545712 17980427 23 18273500057314900271 2026 5 7997699687603038157 20642791 268 17561081380369029766 20721686 146 18412826910320830925 20771845 171 17968096485852217550 21033648 29 18335715909433711026 21344244 181 5545186255475744485 21344244 246 14562798993918667012 21344244 78 15984812783842500959 21521239 73 5112005036789131206 21585482 111 18059860609556935212 22149856 69 13686023171316281465 23559900 14 18126265675321715095 23576562 1 17824274708836173109 24771293 8 17203326668079612382 2747138 104 13254804559615829192 3418910 222 18187359948972727929 392239 28 14764070009126310466 394071 54 16702302330547307350 4058900 60 17822003263942575795 406291 66 8430324532542946384 4073 2 17917710197663224835 4112364 45 17703497823137831421 4169191 19 18341054099212787857 42767 46 5400799445152371524 504579 68 13984664789513298475 504843 32 18041001696229190783 5104073 3 15553577670861833507 5718773 13 7997973470440151016 6328613 192 18341895195015439849 9689198 14 18341045251257800634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.02 24.25 2.99 2.21 9.55 0.72 1.66 25.26 -0.04 -0.57 0.81 -1.62 -1.2 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.627 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.1 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 149 196 199 153 98 71 171 8 36 126 32 206 48 46 128 77 44 125 52 101 142 169 168 141 180 9 19 102 220 218 49 187 223 2 13 74 108 162 175 59 159 42 178 95 181 137 66 83 11 20 215 216 209 200 197 6 136 18 193 84 124 119 177 97 67 205 110 109 117 79 73 166 154 23 133 222 150 68 186 60 160 26 75 203 120 195 7 118 212 179 94 96 157 90 4 55 29 87 182 45 88 132 70 53 155 5 138 65 50 82 190 211 173 201 221 161 21 100 27 148 191 41 135 185 183 62 104 214 35 114 194 80 167 64 129 105 43 99 198 89 38 39 116 58 170 163 85 213 164 176 106 111 93 72 165 14 10 31 91 139 56 12 63 158 61 92 146 151 184 131 130 123 81 210 115 204 28 112 143 25 107 16 202 40 207 34 208 174 86 37 69 121 103 47 24 127 188 122 152 76 156 134 147 144 172 219 17 78 3 57 33 51 54 15 192 30 113 140 145 217 189 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.34 11 0.14 13 -0.14 14 0.57 19 0.54 2 -0.34 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 4 -0.57 40 0.37 5 -0.57 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 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 9 1 12 hydrophobe 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 4 11 16 17 18 hydrophobe 6 13 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 32 2 2 0 0 0 0 0 1 4