REMARK Name = BDB018072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.684 -0.525 0.596 0.00 0.00 -0.270 N ATOM 2 C LIG 1 0.818 0.138 1.472 0.00 0.00 +0.225 C ATOM 3 O LIG 1 0.947 1.240 1.987 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.372 -0.753 1.759 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.700 -0.029 1.472 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.460 -1.005 0.550 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.605 -0.415 -0.251 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.776 -1.139 -0.014 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.986 -0.834 -0.605 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.015 0.265 -1.460 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.863 1.031 -1.694 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.493 0.702 -2.228 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.549 -2.145 0.909 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.242 -2.782 1.273 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.649 0.697 -1.081 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.386 -1.714 -0.192 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.237 -2.132 1.359 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.789 -2.887 2.211 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.257 -1.882 0.735 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.204 -1.851 0.292 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -2.464 0.497 2.677 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -3.131 1.730 2.579 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -3.067 2.418 1.428 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.861 2.251 3.649 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.678 3.760 3.501 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.939 1.546 4.846 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.288 0.320 4.965 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.558 -0.201 3.891 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.424 0.900 -0.866 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.561 1.758 -0.184 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.334 1.289 0.306 0.00 0.00 +0.024 A ATOM 32 C LIG 1 2.934 -0.040 0.117 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.808 -0.885 -0.589 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.038 -0.425 -1.077 0.00 0.00 +0.015 A BRANCH 29 38 ATOM 35 C LIG 1 9.078 0.986 -1.825 0.00 0.00 +0.128 C ATOM 36 N LIG 1 7.756 0.536 -1.467 0.00 0.00 -0.314 N ATOM 37 H LIG 1 7.679 -0.341 -0.970 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 6.716 1.439 -1.373 0.00 0.00 +0.244 C ATOM 39 O LIG 1 6.822 2.627 -1.651 0.00 0.00 -0.270 OA ENDBRANCH 29 38 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.147 -1.456 -1.597 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -0.476 -0.157 -1.932 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.720 -0.122 -2.857 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.603 0.393 -3.335 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5