REMARK Name = BDB041628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.357 -0.578 1.359 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.105 0.144 0.226 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.250 -0.748 -0.338 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.343 -0.247 -0.629 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.953 -2.101 -0.602 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.825 -2.644 0.028 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.303 -3.939 0.002 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.988 -3.915 0.367 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.856 -2.758 1.018 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.989 -1.939 0.875 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.986 1.329 1.596 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.170 0.734 1.067 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.095 0.074 1.894 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.819 0.002 3.272 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.338 0.572 3.804 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.237 1.231 2.970 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.966 2.030 0.694 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.137 1.583 -0.354 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.005 1.124 0.267 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.868 0.132 0.402 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.396 2.770 -0.517 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.638 -0.600 -1.363 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.099 0.516 -0.768 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.545 0.862 -0.488 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.532 -0.091 -1.023 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 8.883 0.179 -0.469 0.00 0.00 +0.058 C ATOM 27 C LIG 1 9.485 1.344 -1.331 0.00 0.00 +0.023 C ATOM 28 C LIG 1 9.294 0.283 -2.447 0.00 0.00 +0.006 C ATOM 29 C LIG 1 9.794 -0.726 -1.370 0.00 0.00 +0.023 C ATOM 30 C LIG 1 7.788 0.075 -2.462 0.00 0.00 +0.088 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.949 -5.199 -0.127 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.300 -5.354 0.216 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.903 -6.611 0.122 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.160 -7.715 -0.293 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.807 -7.572 -0.598 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.197 -6.320 -0.504 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.689 1.423 0.653 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.678 1.391 0.880 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.203 2.618 0.168 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.194 2.708 -0.522 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.000 3.834 0.488 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -3.920 4.932 -0.381 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.648 6.105 -0.123 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.464 6.158 1.018 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.533 5.073 1.895 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.800 3.914 1.635 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -4.585 7.274 -1.075 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -3.414 7.348 -1.764 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.723 8.476 -0.447 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.572 7.229 -2.012 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.726 -2.728 -1.676 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.318 -2.202 -3.048 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11