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1 1 2 1 1 11 2 12 13 45 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 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 9.4492 -3.6913 0.912 -0.4536 -8.9637 -8.2199 -9.6999 3.8777 -4.8324 7.5577 -3.1733 -4.3888 -2.446 -5.2164 -6.3931 -1.0913 -3.1278 -0.4184 -6.7608 -7.1358 -2.455 -1.1002 -8.2466 -7.8713 -8.6143 1.6792 3.1032 5.2068 -1.2232 7.2543 5.8919 -8.5204 -7.4072 7.9643 -9.4718 5.884 7.9316 9.59 8.4797 7.2466 10.6095 8.3891 10.4953 9.4004 -2.4917 -4.9281 -4.1278 -0.5945 -4.1794 -6.1708 -6.8127 -3.0471 1.6688 1.2967 3.4884 3.1148 -1.5924 -2.0268 -0.5519 5.3467 -9.2053 -7.5216 -8.5864 -7.8273 -7.45 -6.3809 -9.0669 -8.7881 -10.4293 5.3955 8.9953 7.7763 11.4672 7.5381 11.2734 9.3286 -0.9332 0.8283 3.2581 5.681 -3.0414 -1.7755 -3.1557 1.6138 -0.0108 -2.0075 0.8457 0.6281 2.1311 -0.132 -0.9258 2.1058 3.3468 3.2961 -0.981 -1.6198 4.5371 4.5118 -2.3685 -1.7301 -2.4238 2.2015 2.68 1.6002 6.8794 0.3733 0.3875 -2.932 -1.0379 -0.8815 -4.521 2.7989 1.572 -2.6115 -3.0093 2.7847 -3.5115 -4.356 -4.8383 -5.2572 -0.011 1.5373 0.0588 1.1421 3.3887 -0.4215 -1.5486 5.4433 1.337 1.8795 3.0146 3.5347 7.0557 6.8928 7.7098 -0.5374 -3.5285 -3.3612 -1.9013 -1.1901 0.0383 -1.4197 -5.0702 -4.5962 -4.9684 3.7656 1.6337 3.7191 -3.1916 -4.6939 -5.5511 -6.2932 0.8895 -1.949 0.6189 0.5045 -1.8134 2.7454 0.8544 -0.7 -1.9486 -0.4962 -0.6103 0.2649 -0.3131 -0.7169 -0.3045 0.0183 -0.3692 0.2939 1.04 -1.2597 -0.0934 0.2381 -0.8706 1.4292 0.4739 0.0545 -0.1528 -0.4071 0.4256 -0.0334 -0.3325 -3.1647 3.6565 0.0421 1.1961 -0.1827 0.191 0.5207 -0.2304 0.1161 0.8706 -0.6445 0.4482 -0.2995 -0.5245 0.545 1.1599 0.086 -0.6401 1.7535 -2.292 -0.1593 0.7291 -0.9234 0.8198 -0.8399 -0.5904 1.1698 0.6682 -0.5078 -3.7766 -3.2986 -3.5299 4.6563 3.4569 3.6842 0.3402 2.0476 1.4767 -0.2599 0.3994 0.2782 1.4542 -1.229 0.7085 -0.6192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041222E1000000E0 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 180.1165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.143 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10209105 3 18411979157429243677 11672396 43 18114187419419314124 12013929 27 18260547801902810348 12013929 94 18412544285769730372 12061779 8 11311766247184955564 12539765 74 11675144961007367737 14344974 204 18339642214792448156 15145347 29 18341625793698161342 15347591 1 18339359666201741292 2026 5 18410008840586163142 20982279 24 17967828145185561659 21130935 74 18198055890977047208 212700 22 18261666051945344738 21362857 166 18261114076381847420 21987483 16 18342452678256442440 23569943 247 18342737460167871655 25025965 108 18271795818048971647 25242607 90 18060135491737357541 406291 66 18410291389984796492 6201320 82 8646480873727389522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 858.3 45.84 9.09 1.8 34.98 5.5 0.49 -84.48 5.82 5.26 0.71 -7.59 -1.94 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1869.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 472.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 224 8 178 25 92 41 60 164 156 190 15 208 177 217 96 174 126 197 189 67 122 4 57 109 83 152 20 108 199 33 192 50 75 32 195 61 159 130 111 206 140 137 65 151 136 213 16 194 173 170 125 12 228 160 155 69 186 172 219 11 110 207 188 149 202 165 198 89 58 191 116 222 118 139 176 19 40 205 102 127 214 223 135 107 112 179 183 131 157 84 163 23 74 31 225 201 66 88 29 148 182 117 226 51 68 187 121 211 124 153 227 63 37 48 53 123 30 54 218 134 158 175 43 114 132 200 184 106 82 166 64 24 180 17 115 95 133 146 105 128 70 129 44 100 86 45 144 77 138 47 204 52 98 80 97 210 220 162 71 212 196 42 154 104 22 120 76 171 215 103 55 203 168 143 49 113 181 167 87 90 26 93 99 14 161 94 56 142 169 27 209 59 81 79 73 119 147 193 13 78 39 85 46 38 185 62 141 35 5 101 18 150 34 72 145 3 21 221 9 7 28 216 10 36 6 91 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.08 10 -0.57 11 0.42 12 0.06 13 -0.14 14 0.3 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.22 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.08 29 0.28 3 -0.36 30 0.05 31 -0.15 32 0.28 33 0.28 34 0.33 35 0.28 36 -0.15 37 -0.15 38 0.04 39 0.23 4 -0.36 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.36 60 0.15 7 -0.36 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.36 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 34 38 39 rings 5 2 9 11 12 14 rings 6 13 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 28 30 31 36 37 40 rings 6 38 39 41 42 43 44 rings 44 1 0 1 0 0 0 0 1 2