REMARK Name = BDB056069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.321 1.220 -3.042 0.00 0.00 -0.296 N ATOM 2 H LIG 1 0.307 1.190 -2.895 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 3.170 4.327 -2.829 0.00 0.00 +0.196 A ATOM 4 N LIG 1 2.844 3.035 -2.640 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.734 2.561 -3.230 0.00 0.00 +0.129 A ATOM 6 C LIG 1 0.971 3.360 -4.052 0.00 0.00 +0.084 A ATOM 7 C LIG 1 1.396 4.660 -4.185 0.00 0.00 +0.135 A ATOM 8 CL LIG 1 0.521 5.776 -5.163 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 2.476 5.181 -3.592 0.00 0.00 -0.210 NA BRANCH 3 10 ATOM 10 S LIG 1 4.615 4.995 -2.020 0.00 0.00 -0.050 S BRANCH 10 14 ATOM 11 C LIG 1 5.746 1.435 0.662 0.00 0.00 +0.033 A ATOM 12 C LIG 1 5.203 2.597 1.220 0.00 0.00 +0.024 A ATOM 13 C LIG 1 4.880 3.695 0.407 0.00 0.00 +0.017 A ATOM 14 C LIG 1 5.116 3.648 -0.970 0.00 0.00 +0.016 A ATOM 15 C LIG 1 5.755 2.529 -1.506 0.00 0.00 +0.017 A ATOM 16 C LIG 1 6.054 1.421 -0.696 0.00 0.00 +0.024 A BRANCH 11 19 ATOM 17 O LIG 1 6.101 -1.418 -0.006 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 6.159 -0.972 1.133 0.00 0.00 +0.220 C ATOM 19 N LIG 1 5.960 0.337 1.513 0.00 0.00 -0.285 N ATOM 20 H LIG 1 5.799 0.503 2.494 0.00 0.00 +0.155 HD BRANCH 18 21 ATOM 21 C LIG 1 6.422 -1.933 2.250 0.00 0.00 +0.075 C ATOM 22 C LIG 1 5.569 -1.959 3.496 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.005 -1.523 3.583 0.00 0.00 +0.013 C ENDBRANCH 18 21 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 1.988 0.231 -2.396 0.00 0.00 +0.081 A ATOM 25 C LIG 1 1.403 -0.798 -1.619 0.00 0.00 +0.149 A ATOM 26 N LIG 1 2.315 -1.629 -1.099 0.00 0.00 -0.169 NA ATOM 27 N LIG 1 3.485 -1.110 -1.546 0.00 0.00 -0.282 N ATOM 28 H LIG 1 4.367 -1.545 -1.261 0.00 0.00 +0.188 HD ATOM 29 C LIG 1 3.330 -0.039 -2.375 0.00 0.00 +0.129 A BRANCH 25 30 ATOM 30 C LIG 1 -0.131 -0.946 -1.381 0.00 0.00 +0.161 A ATOM 31 N LIG 1 -0.698 -1.937 -0.628 0.00 0.00 -0.337 N ATOM 32 H LIG 1 -0.173 -2.667 -0.168 0.00 0.00 +0.167 HD ATOM 33 C LIG 1 -2.056 -1.748 -0.622 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -2.243 -0.619 -1.414 0.00 0.00 +0.090 A ATOM 35 C LIG 1 -3.539 -0.142 -1.635 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -4.610 -0.812 -1.032 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -4.407 -1.940 -0.214 0.00 0.00 -0.031 A ATOM 38 C LIG 1 -3.108 -2.439 -0.010 0.00 0.00 +0.032 A ATOM 39 N LIG 1 -1.045 -0.130 -1.873 0.00 0.00 -0.226 NA BRANCH 37 40 ATOM 40 C LIG 1 -5.601 -2.622 0.435 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 N LIG 1 -6.486 -1.680 1.143 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 -7.770 -2.317 1.470 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -8.736 -1.311 2.105 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -8.124 -0.654 3.337 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -6.745 -0.088 3.011 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -5.850 -1.141 2.356 0.00 0.00 +0.085 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 25 30 ENDBRANCH 1 24 TORSDOF 9