REMARK Name = BDB041682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.773 -1.111 0.628 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.238 -2.187 -0.102 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.130 -2.088 -0.928 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.143 -3.263 -1.699 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.150 -4.069 -1.359 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.283 -0.862 -0.919 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.236 0.340 -0.795 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.649 -3.519 -0.215 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.186 0.159 0.428 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.470 1.135 1.131 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.634 -0.930 -2.134 0.00 0.00 -0.033 A ATOM 12 C LIG 1 1.908 -1.558 -2.063 0.00 0.00 -0.026 A ATOM 13 C LIG 1 2.720 -1.616 -3.213 0.00 0.00 +0.005 A ATOM 14 C LIG 1 2.284 -1.088 -4.429 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.033 -0.492 -4.512 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.219 -0.416 -3.381 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 2.448 -2.175 -0.792 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 3.012 -1.159 0.070 0.00 0.00 -0.308 N ATOM 19 H LIG 1 3.551 -0.438 -0.386 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 3.317 -1.475 1.371 0.00 0.00 +0.237 C ATOM 21 O LIG 1 2.968 -2.505 1.934 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 4.213 -0.523 2.059 0.00 0.00 +0.074 C ATOM 23 C LIG 1 4.150 0.804 1.880 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 5.051 1.758 2.558 0.00 0.00 +0.332 C ATOM 25 O LIG 1 4.870 2.966 2.503 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 6.077 1.121 3.170 0.00 0.00 -0.465 OA ATOM 27 C LIG 1 7.025 1.997 3.785 0.00 0.00 +0.280 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -3.334 -4.367 0.694 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.206 -4.190 2.075 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.863 -5.055 2.953 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.626 -6.113 2.455 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.726 -6.315 1.080 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.070 -5.455 0.199 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -0.524 1.619 -0.638 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -0.355 1.895 0.320 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -0.725 2.643 -1.540 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -1.321 2.500 -2.599 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.212 3.987 -1.153 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -0.809 5.113 -1.736 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -0.376 6.408 -1.400 0.00 0.00 +0.056 A ATOM 41 C LIG 1 0.688 6.555 -0.492 0.00 0.00 +0.012 A ATOM 42 C LIG 1 1.292 5.435 0.081 0.00 0.00 +0.001 A ATOM 43 C LIG 1 0.847 4.153 -0.249 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -1.021 7.617 -2.031 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -0.411 7.988 -3.189 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.330 7.421 -2.342 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.993 8.717 -1.228 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -3.880 -0.870 2.874 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.038 -1.124 1.376 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11