REMARK Name = BDB040315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.559 -1.093 1.320 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.906 -0.248 0.260 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.228 0.508 -0.413 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.355 -0.380 0.065 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.169 0.271 -0.844 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.543 -0.011 -0.824 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -5.046 -0.944 0.113 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.205 -1.595 1.038 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.847 -1.288 0.994 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.727 -1.782 1.851 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.168 -0.726 1.869 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.868 -0.656 1.309 0.00 0.00 +0.027 A ATOM 13 C LIG 1 0.734 -1.242 1.892 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.919 -1.972 3.070 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.178 -2.059 3.664 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.280 -1.434 3.076 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.438 0.002 1.113 0.00 0.00 +0.045 C ATOM 18 C LIG 1 5.883 -0.485 1.490 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.797 -1.511 0.342 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.931 -1.686 -0.372 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.383 -2.746 0.710 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.720 -0.620 -0.311 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 4.234 1.528 1.229 0.00 0.00 +0.244 C ATOM 24 F LIG 1 4.214 1.819 2.568 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 4.598 4.532 1.822 0.00 0.00 +0.151 C ATOM 26 N LIG 1 5.332 3.773 0.845 0.00 0.00 -0.318 N ATOM 27 C LIG 1 5.214 2.434 0.561 0.00 0.00 +0.168 A ATOM 28 N LIG 1 6.082 2.142 -0.388 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 6.757 3.287 -0.732 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 6.303 4.256 0.024 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -4.746 -2.593 2.025 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -4.380 -3.867 1.718 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.104 -2.599 2.110 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.291 -2.372 3.289 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.488 0.720 -1.755 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -5.068 0.698 -3.154 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 -5.628 1.377 -3.679 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -5.223 -0.619 -3.771 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 C LIG 1 -5.028 -0.540 -5.287 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 -6.191 0.137 -5.998 0.00 0.00 +0.214 C ATOM 41 F LIG 1 -6.330 1.411 -5.545 0.00 0.00 -0.249 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10