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2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 14 12 43 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 5.8622 8.9125 6.9122 0.3328 -5.3451 -7.086 -9.1644 8.0811 -1.6687 -6.3385 6.6759 7.8804 8.8596 7.1023 9.2645 -0.662 -7.6943 7.889 -0.5514 -2.4942 0.3121 4.5785 -1.8865 0.2465 -8.2299 0.528 -4.0231 -3.718 1.9475 -1.9852 -8.5872 -7.7085 4.3223 3.5192 -5.2961 -3.1373 1.228 3.0068 2.2038 -8.2435 1.1207 -6.966 6.1056 8.401 7.553 9.7495 8.3916 7.5823 6.2296 9.9235 9.8229 0.1155 1.3315 -2.2852 0.459 -0.7744 -7.6742 -9.2626 -4.3738 -6.1594 -1.2877 -8.5174 -9.6386 -8.284 -7.1635 -7.2555 -8.7351 5.1353 3.7134 -3.417 2.2526 1.0304 2.8276 1.3964 8.7501 1.3421 1.8323 0.1151 -6.0291 -6.9349 -7.7949 -0.1221 -2.6908 -3.4959 1.4948 -2.8424 -0.3617 0.3199 -2.0357 0.3441 -1.0977 -0.6856 0.2189 0.2159 -2.0869 -1.2067 1.8743 -1.6201 -2.7915 1.1391 0.5777 2.8565 0.1898 1.5207 4.2079 -1.7775 1.1723 -1.0264 -0.152 0.8288 -0.5604 -0.6207 -2.958 1.1118 -0.4126 -1.7629 -1.2474 5.2298 1.4312 -0.0931 -0.4865 6.5676 0.8338 -0.7917 -0.1269 1.2484 0.8009 0.7022 -2.6148 -2.6712 -1.1825 -1.6742 3.0311 2.4604 1.9103 4.0597 4.6064 -2.5292 -2.1511 0.0108 -0.2037 -0.6893 0.3919 -0.9282 -0.5457 -3.7435 -2.8593 -3.3176 1.5983 -1.1336 -1.9602 4.8512 5.3763 2.1581 -0.5841 -3.232 6.4612 7.2823 6.9877 0.7826 1.7072 0.9128 0.0316 -2.5168 -1.8624 2.588 -0.3035 -2.0286 -1.2918 -0.4668 0.571 0.8804 1.0589 1.3282 0.153 0.6224 -0.2202 -0.7083 0.9074 -1.6228 0.4521 -0.5242 -1.2274 0.3598 -1.3256 -0.4887 -0.5288 1.396 0.3837 -0.5964 1.0322 1.5844 1.6604 1.6608 1.3748 -0.319 0.2759 1.5162 -1.0621 1.7109 0.0172 -1.3181 -0.3478 -2.806 1.9918 2.2295 1.5102 0.4102 -0.7119 1.4548 0.3123 -1.0923 0.5994 -2.2936 -1.1797 -2.2527 0.5774 -0.5518 -1.1014 -0.5108 -1.4441 1.3302 2.4027 1.2485 1.6409 2.712 1.1284 2.6542 1.7956 1.9059 -1.1084 2.2831 -0.9702 -2.1303 2.4986 -0.5189 -3.3187 0.719 -0.7729 -0.4502 -3.367 -2.1479 -3.5159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04271B4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17240203244587791369 10674148 151 17749381585994925609 11408170 108 17918277541500207543 11607047 141 18264216979578893681 12013929 27 18126270086416678599 12539747 91 18410287004296205836 12741549 16 18272365386610579656 12758862 56 18261105314099944201 13782708 43 18343297047140560946 13811026 1 18342174440630070374 14117953 113 18333728026818292215 14294032 229 16806431519427381645 14675019 173 18408600396145015956 15064981 194 14779849181346567659 15198563 99 18260830346084018052 15439362 3 17755864465097583712 15510800 12 18342176648348749310 18603816 31 17774432902173150975 19301679 30 17131564834532977618 19304144 158 12103579563228646859 20105231 36 17749110028709943267 2026 5 18340489946758753134 20505436 4 10953733439077615689 20771845 65 18341055219329282497 20982279 24 18129958801223796950 21362857 166 18187931622147171246 21927370 108 18409175389487740473 23576562 1 16516815951956202295 255183 451 18410295835255491788 3711267 37 13479129064829940103 4403749 210 9943510930147803445 4516262 110 9943539466316141913 474113 269 17418369186536282191 6058803 2 15794793912704058392 6081469 158 18409166614821536022 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 808.31 31.9 4.95 2.07 5.24 9.44 -0.49 -34.77 -8.35 4.16 -1.79 -0.7 -0.51 5.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1716.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 448.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 175 165 151 85 62 135 32 59 198 173 56 203 127 142 171 146 109 55 110 20 118 97 124 195 143 67 132 105 9 200 156 41 71 92 148 185 99 144 114 150 53 157 122 108 94 121 52 192 76 166 72 180 48 199 93 160 138 133 79 188 186 89 87 90 119 16 204 44 172 196 128 50 131 155 43 74 130 149 54 169 11 37 57 22 147 136 36 28 187 189 103 23 51 137 170 4 25 190 197 167 40 81 120 104 98 84 125 193 168 34 77 176 45 42 15 31 17 183 107 66 82 96 106 202 164 35 88 75 18 10 177 163 178 113 3 184 13 49 153 6 73 27 126 30 80 70 145 158 2 21 65 201 61 58 161 26 64 101 115 91 174 129 83 134 69 116 86 29 78 95 111 100 117 140 46 139 152 14 159 19 39 24 47 68 179 38 8 141 5 112 191 181 182 154 102 7 12 63 33 123 162 60 194 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 -0.73 11 0.28 14 0.3 15 0.3 16 -0.18 17 0.3 18 0.78 19 -0.24 2 -0.65 20 -0.2 21 0.18 22 0.08 23 -0.15 25 0.06 26 0.57 27 0.01 28 -0.11 29 0.09 3 -0.57 30 -0.18 33 -0.15 34 -0.15 35 0.62 36 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.66 42 0.28 5 -0.57 54 0.15 59 0.15 6 -0.43 60 0.37 61 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 73 0.15 74 0.15 75 0.5 8 -0.66 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 7 acceptor 1 9 cation 3 17 31 32 hydrophobe 3 2 3 18 anion 5 9 16 19 20 23 rings 6 22 29 33 34 38 39 rings 6 8 11 12 13 14 15 rings 6 9 20 27 28 30 36 rings 42 1 1 0 0 0 0 0 1 2