REMARK Name = BDB049115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.764 1.699 -0.894 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.364 0.500 -1.451 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.195 -0.492 -0.972 0.00 0.00 +0.069 A ATOM 4 C LIG 1 3.068 0.175 -0.122 0.00 0.00 +0.090 A ATOM 5 C LIG 1 4.066 -0.543 0.555 0.00 0.00 +0.038 A ATOM 6 C LIG 1 4.180 -1.934 0.366 0.00 0.00 -0.016 A ATOM 7 C LIG 1 3.278 -2.572 -0.504 0.00 0.00 +0.010 A ATOM 8 C LIG 1 2.272 -1.873 -1.188 0.00 0.00 +0.028 A ATOM 9 N LIG 1 2.793 1.515 -0.089 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.226 -2.700 1.065 0.00 0.00 -0.018 A ATOM 11 C LIG 1 6.576 -2.319 0.985 0.00 0.00 +0.010 A ATOM 12 C LIG 1 7.571 -3.041 1.651 0.00 0.00 +0.020 A ATOM 13 C LIG 1 7.227 -4.156 2.409 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 8.448 -5.045 3.233 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 5.897 -4.556 2.504 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.904 -3.832 1.835 0.00 0.00 +0.010 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 1.138 3.030 -1.173 0.00 0.00 +0.074 C BRANCH 17 19 ATOM 18 C LIG 1 -0.453 3.075 0.810 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.707 3.758 0.102 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 C LIG 1 0.302 0.305 -2.430 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 -1.079 0.311 -1.817 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.096 1.081 -2.398 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.391 1.077 -1.866 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.709 0.300 -0.743 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.693 -0.485 -0.177 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -1.398 -0.485 -0.709 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -5.071 0.294 -0.180 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -5.726 1.453 0.291 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -7.046 1.396 0.765 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -7.725 0.181 0.806 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -7.093 -0.977 0.364 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.783 -0.920 -0.123 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -5.090 2.790 0.308 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -5.610 3.775 -0.186 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.933 2.819 0.998 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -3.642 1.954 1.345 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8