REMARK Name = BDB030777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.213 2.232 0.809 0.00 0.00 -0.264 OA ATOM 2 C LIG 1 -4.261 1.482 1.028 0.00 0.00 +0.295 A ATOM 3 N LIG 1 -2.937 1.917 1.036 0.00 0.00 -0.305 N ATOM 4 C LIG 1 -1.854 1.015 1.287 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.124 -0.343 1.518 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.054 -1.232 1.761 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.282 -0.813 1.758 0.00 0.00 +0.033 A ATOM 8 C LIG 1 0.528 0.542 1.556 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -3.517 -0.835 1.511 0.00 0.00 +0.084 A ATOM 10 N LIG 1 -3.718 -2.197 1.780 0.00 0.00 -0.337 N ATOM 11 H LIG 1 -4.296 -2.254 2.623 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -4.353 -3.037 0.756 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -5.854 -2.743 0.648 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -6.132 -1.306 0.221 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -5.851 -0.381 1.275 0.00 0.00 -0.485 OA ATOM 16 C LIG 1 -0.518 1.442 1.317 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.521 0.028 1.272 0.00 0.00 +0.207 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -4.121 -4.473 1.151 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.016 -5.553 0.101 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -2.793 -5.133 0.869 0.00 0.00 +0.005 C ENDBRANCH 12 18 BRANCH 7 21 ATOM 21 N LIG 1 1.296 -1.748 2.041 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.953 -2.703 2.081 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 2.666 -1.734 1.669 0.00 0.00 +0.147 A ATOM 24 C LIG 1 3.518 -2.693 2.198 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 2.993 -3.950 3.247 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 4.835 -2.599 1.826 0.00 0.00 +0.137 A ATOM 27 N LIG 1 5.311 -1.652 0.995 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 4.433 -0.763 0.503 0.00 0.00 +0.220 A ATOM 29 N LIG 1 3.133 -0.776 0.841 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 4.897 0.241 -0.338 0.00 0.00 -0.289 N ATOM 31 C LIG 1 6.162 -0.033 -1.037 0.00 0.00 +0.105 C ATOM 32 C LIG 1 6.649 1.281 -1.706 0.00 0.00 +0.056 C ATOM 33 C LIG 1 5.831 2.503 -1.282 0.00 0.00 +0.118 C ATOM 34 C LIG 1 4.318 2.301 -1.447 0.00 0.00 +0.056 C ATOM 35 C LIG 1 5.926 -1.137 -2.103 0.00 0.00 +0.182 C ATOM 36 O LIG 1 4.577 -1.191 -2.606 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 3.926 0.085 -2.635 0.00 0.00 +0.182 C ATOM 38 C LIG 1 3.913 0.827 -1.262 0.00 0.00 +0.105 C BRANCH 33 39 ATOM 39 O LIG 1 6.226 3.638 -2.051 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 7.149 3.840 -1.819 0.00 0.00 +0.210 HD ENDBRANCH 33 39 ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 7 21 BRANCH 3 41 ATOM 41 C LIG 1 -2.696 3.342 0.799 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 -2.299 3.530 -0.668 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -1.990 4.996 -1.057 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -3.421 5.108 -1.628 0.00 0.00 +0.250 C ATOM 45 F LIG 1 -4.330 5.646 -0.784 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -3.529 5.776 -2.797 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -3.428 3.568 -1.732 0.00 0.00 +0.081 C ENDBRANCH 41 42 ENDBRANCH 3 41 TORSDOF 7