REMARK Name = BDB044987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.504 0.202 0.756 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.820 0.070 0.068 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.264 1.421 -0.603 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.171 2.639 0.333 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.090 2.527 1.423 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.758 2.080 2.742 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.031 1.493 1.027 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.169 1.759 0.993 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.887 -1.024 -1.000 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.067 -0.998 -2.141 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.203 -1.960 -3.146 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.180 -2.945 -3.034 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.353 -4.122 -4.275 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.026 -2.972 -1.930 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.885 -2.013 -0.923 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.654 1.378 -1.235 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.797 1.075 -0.475 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.053 1.022 -1.080 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.437 0.640 -0.133 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.194 1.273 -2.442 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.069 1.581 -3.205 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.808 1.634 -2.607 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.462 -0.919 1.094 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -0.263 -3.442 1.090 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -0.080 -2.165 1.925 0.00 0.00 -0.018 C ATOM 26 C LIG 1 0.945 -2.523 3.041 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.392 -1.866 2.677 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.404 -1.195 -0.090 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 3.079 -1.634 0.380 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.191 -3.075 0.278 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.489 -0.945 1.584 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 4.011 -0.963 -0.900 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 5.337 -1.629 -1.115 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.479 -0.733 -0.678 0.00 0.00 +0.092 C ATOM 35 C LIG 1 6.475 0.533 -1.508 0.00 0.00 +0.251 C ATOM 36 F LIG 1 7.231 0.347 -2.623 0.00 0.00 -0.206 F ATOM 37 F LIG 1 7.088 1.520 -0.803 0.00 0.00 -0.206 F ATOM 38 C LIG 1 5.098 0.999 -1.937 0.00 0.00 +0.092 C ATOM 39 C LIG 1 4.068 0.537 -0.923 0.00 0.00 +0.115 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -0.430 3.920 1.599 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 0.648 3.997 2.654 0.00 0.00 +0.306 C ATOM 42 O LIG 1 0.641 3.476 3.755 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 1.663 4.803 2.285 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 2.297 4.733 3.030 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10