REMARK Name = BDB005401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.600 -0.603 0.694 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.683 -0.371 -0.346 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.542 -0.632 0.187 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.973 -0.669 -0.201 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.551 -1.243 1.060 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.576 -1.448 2.072 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.709 -1.891 3.201 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.331 -1.059 1.459 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.981 -1.058 1.781 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.937 -1.556 1.209 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -4.803 -1.795 0.134 0.00 0.00 +0.235 A ATOM 12 N LIG 1 -6.119 -2.077 0.218 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -6.634 -2.133 1.467 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -5.884 -1.928 2.611 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -6.615 -2.011 4.162 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.526 -1.641 2.478 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -4.383 -1.861 -1.153 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 -5.231 -2.094 -1.578 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.537 0.708 -0.516 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.148 0.949 -1.759 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.676 2.206 -2.067 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.598 3.237 -1.135 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.244 4.785 -1.517 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.999 3.022 0.103 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.473 1.765 0.411 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.777 -0.345 0.491 0.00 0.00 +0.218 A ATOM 27 N LIG 1 5.084 0.764 0.212 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 3.738 0.682 0.290 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.050 -0.471 0.612 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.866 -1.538 0.915 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.214 -1.505 0.851 0.00 0.00 -0.222 NA BRANCH 26 33 ATOM 32 C LIG 1 7.896 -1.052 1.319 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.156 -0.233 0.385 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.363 0.759 0.421 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.994 1.819 0.025 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.785 2.985 -0.181 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 1.014 -0.057 -1.733 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.592 1.352 -2.143 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.479 -1.104 -2.713 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7