REMARK Name = BDB009782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.454 0.013 -0.502 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.980 0.326 0.844 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.515 0.581 0.909 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.270 -0.398 -0.011 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.702 -0.507 -1.438 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.956 0.790 -2.241 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.184 -0.718 -1.433 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.651 -1.386 -2.320 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.559 -0.699 1.904 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.641 -2.083 1.701 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.256 -2.981 2.701 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.212 -2.503 3.920 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.684 -3.609 5.151 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.295 -1.134 4.150 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.092 -0.238 3.149 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.990 2.030 0.756 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.193 3.065 0.242 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.690 4.367 0.141 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.692 5.610 -0.509 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.983 4.669 0.556 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.787 3.659 1.077 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.294 2.356 1.177 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.007 0.214 -0.714 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.166 1.221 -1.847 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.330 0.845 -3.301 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.472 1.484 -2.558 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.808 -1.111 -0.826 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 28 C LIG 1 4.080 -1.900 -1.337 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.280 -0.948 -0.528 0.00 0.00 -0.182 NA BRANCH 29 30 ATOM 30 S LIG 1 3.662 -0.975 1.145 0.00 0.00 +0.034 S ATOM 31 O LIG 1 2.908 0.076 1.793 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.570 -2.349 1.587 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.427 -0.536 1.270 0.00 0.00 +0.148 C ATOM 34 C LIG 1 5.745 0.847 0.764 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.763 0.563 2.242 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.413 -1.643 -2.224 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.084 -3.049 -1.791 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.619 -3.413 -0.726 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.428 -3.954 -2.729 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.156 -4.813 -2.344 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11