REMARK Name = BDB034027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.824 0.300 -0.871 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.495 -0.067 0.271 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.001 0.060 1.157 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.335 0.280 -1.990 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.673 0.623 -0.685 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 0.746 1.684 1.602 0.00 0.00 +0.213 C ATOM 7 N LIG 1 0.936 1.742 0.239 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.692 2.345 -0.056 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 0.143 0.772 2.159 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 0.982 2.885 3.809 0.00 0.00 +0.013 C ATOM 11 C LIG 1 1.330 2.883 2.332 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.454 -0.661 -0.363 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.926 -0.462 -0.579 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.742 -1.298 -1.837 0.00 0.00 -0.072 S ATOM 15 C LIG 1 5.220 -0.536 -1.386 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.983 0.306 -0.300 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.063 1.031 0.240 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.342 0.895 -0.316 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.573 0.048 -1.406 0.00 0.00 -0.044 A ATOM 20 C LIG 1 6.499 -0.678 -1.954 0.00 0.00 +0.021 A ATOM 21 N LIG 1 3.671 0.349 0.144 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.976 -0.068 -1.983 0.00 0.00 +0.013 C ATOM 23 C LIG 1 9.038 0.476 -3.410 0.00 0.00 +0.012 C ATOM 24 C LIG 1 9.499 -1.505 -1.921 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.946 -0.285 0.335 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -3.201 -1.669 1.014 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.534 -2.827 0.229 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.235 -3.127 -1.093 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.725 -3.394 -0.900 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.412 -2.297 -0.089 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.679 -2.039 1.225 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.563 0.924 1.090 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 N LIG 1 -5.002 1.058 1.001 0.00 0.00 -0.308 N ATOM 34 H LIG 1 -5.547 0.940 1.843 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -5.625 1.562 -0.126 0.00 0.00 +0.264 C ATOM 36 O LIG 1 -4.996 1.893 -1.125 0.00 0.00 -0.268 OA BRANCH 35 37 ATOM 37 C LIG 1 -7.090 1.671 -0.026 0.00 0.00 +0.143 A ATOM 38 N LIG 1 -7.856 2.373 -0.945 0.00 0.00 -0.231 NA ATOM 39 C LIG 1 -9.102 2.246 -0.558 0.00 0.00 +0.197 A ATOM 40 N LIG 1 -9.197 1.494 0.575 0.00 0.00 -0.350 N ATOM 41 H LIG 1 -10.055 1.252 1.053 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -7.929 1.118 0.931 0.00 0.00 +0.117 A ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11