REMARK Name = BDB005324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.181 -0.001 -0.820 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.354 0.337 0.257 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.092 0.330 -0.248 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.299 0.506 0.216 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.000 0.404 -1.106 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.122 0.064 -2.173 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.383 -0.175 -3.340 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.189 0.056 -1.572 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.476 -0.121 -1.945 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.331 0.884 -1.280 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -3.720 1.740 -2.336 0.00 0.00 -0.028 A ATOM 12 C LIG 1 -2.772 2.336 -3.346 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -5.078 2.118 -2.466 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -6.038 1.716 -1.534 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -5.644 0.906 -0.472 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -4.311 0.502 -0.348 0.00 0.00 +0.024 A BRANCH 14 17 ATOM 17 C LIG 1 -7.471 2.107 -1.630 0.00 0.00 +0.242 C ATOM 18 O LIG 1 -8.340 1.519 -0.997 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 -7.794 3.174 -2.421 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -7.112 3.837 -2.759 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -8.758 3.478 -2.382 0.00 0.00 +0.145 HD ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -1.678 -0.553 1.236 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.972 -0.171 2.557 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.299 -1.128 3.521 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.332 -2.477 3.175 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.728 -3.654 4.364 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.043 -2.877 1.873 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.717 -1.921 0.908 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 32 ATOM 29 C LIG 1 6.319 -0.428 -0.747 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.602 -1.445 -0.246 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.261 -1.299 -0.291 0.00 0.00 +0.231 A ATOM 32 C LIG 1 3.623 -0.170 -0.772 0.00 0.00 +0.097 A ATOM 33 C LIG 1 4.468 0.789 -1.287 0.00 0.00 +0.133 A ATOM 34 N LIG 1 5.814 0.698 -1.268 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 8.198 -1.735 -0.284 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.695 -0.484 -0.731 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.466 -2.324 0.193 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 4.190 -3.512 0.497 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.695 0.694 1.630 0.00 0.00 +0.083 C ATOM 40 C LIG 1 2.742 1.803 1.739 0.00 0.00 +0.030 C ATOM 41 C LIG 1 2.054 -0.511 2.495 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7