REMARK Name = BDB064935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.442 -0.572 -0.129 0.00 0.00 -0.037 A ATOM 2 C LIG 1 -2.054 -0.513 0.133 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.370 0.681 0.403 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.115 1.866 0.421 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.497 1.862 0.211 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.139 0.649 -0.066 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.032 0.696 0.644 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.867 -0.418 0.776 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.618 -1.611 0.779 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.233 0.091 0.952 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.409 -0.621 1.092 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.602 0.101 1.240 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.569 1.516 1.229 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.360 2.226 1.088 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.192 1.480 0.949 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.780 1.939 0.774 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.326 3.731 1.063 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.924 4.215 -0.144 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.528 4.311 1.322 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.455 4.243 1.976 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.919 -0.636 1.364 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.354 -1.116 0.055 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.264 -0.356 -0.620 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.691 -1.744 0.090 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.080 -2.066 -1.382 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.771 -0.691 -1.470 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.799 -0.655 0.069 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.828 -2.907 1.051 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.190 -1.994 -0.442 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -5.305 -1.943 -1.555 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.223 -2.321 -2.588 0.00 0.00 +0.251 C ATOM 32 F LIG 1 -3.621 -1.274 -3.199 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -4.612 -3.166 -3.569 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -3.427 -2.959 -1.430 0.00 0.00 +0.087 C BRANCH 29 35 ATOM 35 C LIG 1 -4.603 -2.580 0.926 0.00 0.00 +0.088 C BRANCH 35 38 ATOM 36 C LIG 1 -3.421 -4.963 2.549 0.00 0.00 +0.151 C ATOM 37 N LIG 1 -4.549 -5.013 1.657 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -5.091 -3.987 0.925 0.00 0.00 +0.134 A ATOM 39 N LIG 1 -6.131 -4.455 0.267 0.00 0.00 -0.135 NA ATOM 40 N LIG 1 -6.258 -5.794 0.552 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -5.310 -6.112 1.399 0.00 0.00 +0.224 A ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 N LIG 1 -4.226 3.071 0.208 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -5.208 2.860 0.391 0.00 0.00 +0.146 HD BRANCH 42 44 ATOM 44 C LIG 1 -4.105 3.815 -1.052 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -2.931 4.794 -1.040 0.00 0.00 +0.022 C ATOM 46 C LIG 1 -3.301 5.861 -2.066 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -4.819 5.788 -2.232 0.00 0.00 +0.002 C ATOM 48 C LIG 1 -5.299 4.756 -1.221 0.00 0.00 +0.022 C ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 10