REMARK Name = BDB049315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -0.590 1.079 0.00 0.00 +0.150 C ATOM 2 C LIG 1 0.005 0.461 0.586 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.356 -0.242 0.773 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.509 0.391 0.010 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.544 0.695 0.896 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.730 1.284 0.506 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.867 1.598 -0.843 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.832 1.337 -1.754 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.318 2.338 -1.399 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.178 0.373 2.189 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.724 0.549 3.019 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.640 0.738 -1.327 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.881 -0.117 2.245 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.298 -0.375 3.286 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.012 -1.741 0.445 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -0.856 -2.070 -1.077 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.095 -2.741 -1.667 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.361 -4.093 -1.004 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.925 -4.138 0.461 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.990 -2.754 1.102 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.328 -1.905 1.069 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.908 -2.582 0.559 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.149 1.866 1.153 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.015 2.971 0.300 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.271 2.758 -1.001 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.102 4.280 0.770 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.098 5.616 -0.297 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.387 4.513 2.112 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.553 3.433 2.977 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.436 2.123 2.503 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 3.064 0.489 0.310 0.00 0.00 -0.255 N ATOM 32 H LIG 1 2.840 1.175 1.018 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 2.264 -0.630 0.161 0.00 0.00 +0.237 C ATOM 34 O LIG 1 2.458 -1.581 -0.594 0.00 0.00 -0.274 OA BRANCH 31 37 ATOM 35 C LIG 1 5.697 0.333 -1.994 0.00 0.00 +0.214 A ATOM 36 O LIG 1 4.553 -0.148 -1.415 0.00 0.00 -0.435 OA ATOM 37 C LIG 1 4.190 0.719 -0.438 0.00 0.00 +0.193 A ATOM 38 C LIG 1 5.082 1.766 -0.377 0.00 0.00 +0.067 A ATOM 39 C LIG 1 6.055 1.517 -1.376 0.00 0.00 +0.058 A BRANCH 35 41 ATOM 40 O LIG 1 7.348 -0.077 -3.667 0.00 0.00 -0.242 OA ATOM 41 C LIG 1 6.325 -0.386 -3.071 0.00 0.00 +0.373 C BRANCH 41 42 ATOM 42 O LIG 1 5.657 -1.510 -3.406 0.00 0.00 -0.475 OA ATOM 43 H LIG 1 6.184 -1.895 -4.132 0.00 0.00 +0.296 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 37 ENDBRANCH 1 33 TORSDOF 5