REMARK Name = BDB037680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.342 1.994 1.993 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.056 1.707 1.508 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -0.223 0.980 0.359 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.626 0.744 0.410 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.142 1.265 1.520 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.895 0.644 -0.570 0.00 0.00 +0.085 C ATOM 7 C LIG 1 2.195 0.404 0.222 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.188 2.095 1.998 0.00 0.00 -0.216 N ATOM 9 C LIG 1 2.447 1.538 1.242 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.605 1.880 1.499 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.503 -0.470 -1.525 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.206 -1.780 -1.099 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.176 -2.763 -2.015 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.256 -2.451 -3.365 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.635 -3.389 -4.241 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.042 -1.173 -3.817 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.421 -0.187 -2.903 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.592 3.268 2.693 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.841 4.449 2.618 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.282 5.600 3.276 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.479 5.584 3.991 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.248 4.422 4.038 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.814 3.269 3.381 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.369 0.055 -0.527 0.00 0.00 -0.265 N ATOM 25 H LIG 1 -1.878 -0.286 -1.336 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 -3.701 -0.273 -0.418 0.00 0.00 +0.246 C ATOM 27 O LIG 1 -4.472 -0.042 0.503 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.168 -1.086 -1.583 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -4.955 -2.326 -1.236 0.00 0.00 +0.124 C ATOM 30 N LIG 1 -5.671 -2.959 -2.366 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -6.975 -2.333 -2.582 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -4.841 -2.947 -3.580 0.00 0.00 +0.088 C ATOM 33 C LIG 1 -4.367 -1.546 -4.011 0.00 0.00 +0.043 C ATOM 34 C LIG 1 -3.916 -0.704 -2.850 0.00 0.00 -0.016 C ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 35 ATOM 35 N LIG 1 2.211 -0.833 1.029 0.00 0.00 -0.299 N ATOM 36 H LIG 1 1.538 -0.866 1.790 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.338 -1.539 1.373 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.375 -2.166 2.425 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 4.497 -1.556 0.459 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.761 -1.245 0.969 0.00 0.00 +0.025 A ATOM 41 C LIG 1 6.886 -1.283 0.130 0.00 0.00 +0.056 A ATOM 42 C LIG 1 6.715 -1.636 -1.220 0.00 0.00 +0.012 A ATOM 43 C LIG 1 5.452 -1.964 -1.720 0.00 0.00 +0.001 A ATOM 44 C LIG 1 4.341 -1.931 -0.879 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 8.257 -0.923 0.651 0.00 0.00 +0.417 C ATOM 46 F LIG 1 8.653 0.313 0.243 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.341 -0.917 2.010 0.00 0.00 -0.166 F ATOM 48 F LIG 1 9.222 -1.784 0.222 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 2.016 1.337 4.284 0.00 0.00 +0.025 C ATOM 50 C LIG 1 1.653 2.480 3.342 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8