REMARK Name = BDB005016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.040 2.601 -0.920 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.999 1.734 -0.518 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.241 1.720 -1.166 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.451 2.586 -2.236 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.434 3.447 -2.654 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.198 3.453 -2.006 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 3.205 0.815 -0.687 0.00 0.00 -0.280 N ATOM 8 H LIG 1 2.938 0.222 0.096 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.493 0.615 -1.145 0.00 0.00 +0.268 C ATOM 10 O LIG 1 5.055 1.192 -2.067 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 5.224 -0.439 -0.383 0.00 0.00 +0.144 A ATOM 12 N LIG 1 4.549 -1.059 0.630 0.00 0.00 -0.247 NA ATOM 13 C LIG 1 5.254 -2.011 1.292 0.00 0.00 +0.144 A ATOM 14 C LIG 1 6.572 -2.341 0.985 0.00 0.00 +0.162 A ATOM 15 N LIG 1 7.229 -1.713 -0.037 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 6.531 -0.759 -0.708 0.00 0.00 +0.144 A BRANCH 14 17 ATOM 17 C LIG 1 7.244 -3.439 1.784 0.00 0.00 +0.436 C ATOM 18 F LIG 1 8.602 -3.449 1.693 0.00 0.00 -0.164 F ATOM 19 F LIG 1 6.830 -4.682 1.406 0.00 0.00 -0.164 F ATOM 20 F LIG 1 6.964 -3.354 3.119 0.00 0.00 -0.164 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -2.321 3.700 -0.455 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -1.365 2.537 -0.163 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 N LIG 1 -1.989 1.258 -0.518 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -2.355 1.279 -1.465 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.929 0.706 0.367 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.534 -0.531 0.056 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.475 -1.026 0.981 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.105 -2.252 0.678 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -4.796 -2.965 -0.497 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -3.855 -2.480 -1.390 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -4.745 -0.337 2.112 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -4.083 0.805 2.325 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -3.228 -1.273 -1.114 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -3.186 1.356 1.511 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -6.132 -2.887 1.563 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -6.638 -3.969 1.285 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -6.508 -2.235 2.699 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -7.185 -2.666 3.311 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -6.075 -1.353 2.961 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7