REMARK Name = BDB042946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.488 0.262 1.853 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.167 0.496 2.252 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.952 1.350 3.280 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.030 1.936 3.824 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.306 1.746 3.444 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.543 0.897 2.427 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.049 -0.110 1.714 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.273 0.439 2.038 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.214 -0.194 1.006 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.908 0.799 0.033 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.020 0.894 1.021 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.662 -0.481 1.465 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.435 -1.341 0.378 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.015 -0.868 0.470 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.357 0.964 0.390 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.619 2.351 -0.309 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.901 2.522 -1.653 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.327 3.558 0.591 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.487 0.759 1.452 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.821 -0.679 1.873 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 6.220 -1.597 0.811 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 5.509 -1.676 0.088 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 7.545 -1.335 0.246 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 7.529 -0.610 -1.106 0.00 0.00 +0.174 C BRANCH 24 25 ATOM 25 O LIG 1 8.875 -0.424 -1.547 0.00 0.00 -0.382 OA ATOM 26 C LIG 1 8.929 0.248 -2.798 0.00 0.00 +0.194 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.765 -0.558 0.782 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -5.307 -2.017 -0.268 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -4.736 -1.526 0.918 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -5.120 -2.090 2.142 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -6.062 -3.122 2.171 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -6.596 -3.608 0.980 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -7.479 -4.613 1.016 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.214 -3.079 -0.244 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.578 -0.643 -2.333 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.823 -1.541 -1.571 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.741 -2.006 -1.934 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -6.779 0.123 -1.915 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -6.572 0.977 -0.664 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -8.043 -0.729 -1.821 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -4.126 0.920 -3.592 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -5.029 -0.303 -3.649 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 14