REMARK Name = BDB029022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.311 -4.239 -1.615 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.806 -2.816 -1.492 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.008 -2.598 -0.807 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.761 -3.703 -0.235 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.526 -1.306 -0.612 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.547 -1.058 0.022 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.725 -0.265 -1.218 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.834 1.151 -1.298 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.739 1.588 -2.028 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.988 0.491 -2.378 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.584 -0.637 -1.887 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.082 -1.878 -2.035 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.821 2.061 -0.741 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.446 3.030 -1.533 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -5.155 3.139 -2.840 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.378 3.899 -0.978 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -6.963 4.835 -1.742 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -6.706 3.828 0.374 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.098 2.865 1.180 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.156 1.983 0.620 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -6.445 2.731 2.615 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.597 2.747 3.022 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -5.391 2.576 3.476 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -5.619 2.591 4.462 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -4.437 2.763 3.206 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.589 4.737 0.891 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.968 5.251 0.154 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -0.728 0.526 -3.106 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.517 0.254 -2.268 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.371 0.375 -0.898 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.558 0.571 -0.539 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.581 0.011 -2.841 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.343 0.184 0.117 0.00 0.00 +0.057 A ATOM 34 C LIG 1 0.938 0.323 1.446 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.688 0.715 1.875 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.883 0.139 2.434 0.00 0.00 +0.134 A ATOM 37 N LIG 1 3.176 -0.169 2.189 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 3.592 -0.315 0.909 0.00 0.00 +0.123 A ATOM 39 C LIG 1 2.679 -0.140 -0.137 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.916 -0.661 0.693 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.865 -0.516 1.821 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.008 -1.847 2.561 0.00 0.00 +0.029 C ATOM 43 C LIG 1 7.233 0.022 1.311 0.00 0.00 +0.106 C ATOM 44 N LIG 1 7.885 -0.802 0.272 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 8.911 -0.035 -0.426 0.00 0.00 +0.105 C ATOM 46 C LIG 1 6.896 -1.381 -0.659 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.492 -0.732 -0.658 0.00 0.00 +0.122 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7