REMARK Name = BDB061956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.972 0.070 -0.201 0.00 0.00 -0.241 N ATOM 2 C LIG 1 -3.280 1.113 -0.809 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -3.803 1.963 -1.532 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -1.812 1.222 -0.488 0.00 0.00 +0.126 C ATOM 5 C LIG 1 -1.143 -0.148 -0.440 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -1.158 -0.876 -1.806 0.00 0.00 +0.037 C ATOM 7 N LIG 1 -1.946 -0.982 0.457 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.541 -1.895 0.630 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.304 -0.947 0.456 0.00 0.00 +0.183 C ATOM 10 N LIG 1 -3.962 -1.883 1.047 0.00 0.00 -0.272 NA ATOM 11 H LIG 1 -3.316 -2.534 1.495 0.00 0.00 +0.189 HD ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -8.414 0.039 2.128 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -7.678 0.288 0.817 0.00 0.00 +0.117 C ATOM 14 O LIG 1 -8.146 -0.650 -0.159 0.00 0.00 -0.377 OA ATOM 15 C LIG 1 -7.241 -1.716 -0.426 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -5.984 -1.169 -1.084 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -5.448 0.061 -0.330 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -6.158 0.275 1.014 0.00 0.00 +0.054 C ENDBRANCH 1 17 BRANCH 5 19 ATOM 19 C LIG 1 0.285 0.015 0.149 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.395 0.543 -0.558 0.00 0.00 +0.067 A ATOM 21 CL LIG 1 1.253 1.156 -2.182 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 2.685 0.648 0.036 0.00 0.00 +0.050 A ATOM 23 C LIG 1 2.846 0.261 1.369 0.00 0.00 +0.025 A ATOM 24 C LIG 1 1.767 -0.213 2.102 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.512 -0.327 1.504 0.00 0.00 +0.007 A BRANCH 22 26 ATOM 26 N LIG 1 3.782 1.147 -0.709 0.00 0.00 -0.312 N ATOM 27 H LIG 1 3.487 1.595 -1.576 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 5.143 0.797 -0.714 0.00 0.00 +0.050 A ATOM 29 C LIG 1 6.082 1.654 -1.285 0.00 0.00 +0.134 A ATOM 30 N LIG 1 7.421 1.439 -1.323 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 7.900 0.311 -0.747 0.00 0.00 +0.044 A ATOM 32 C LIG 1 7.033 -0.601 -0.146 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.657 -0.353 -0.126 0.00 0.00 +0.026 A BRANCH 31 34 ATOM 34 C LIG 1 9.387 0.051 -0.790 0.00 0.00 +0.038 C ATOM 35 C LIG 1 10.356 1.159 -0.447 0.00 0.00 +0.010 C ATOM 36 C LIG 1 10.188 0.003 0.492 0.00 0.00 +0.010 C ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 5 19 TORSDOF 5