REMARK Name = BDB031451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.623 -0.010 0.207 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.128 0.933 1.029 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.448 1.040 0.643 0.00 0.00 +0.250 C ATOM 4 O LIG 1 2.310 1.763 1.104 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.656 0.091 -0.457 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.818 -0.185 -1.154 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.773 -1.153 -2.174 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.538 -1.801 -2.436 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.373 -1.504 -1.716 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.446 -0.546 -0.719 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.750 0.683 -0.579 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.104 0.375 -0.340 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.128 1.032 -1.030 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.815 2.009 -1.968 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.076 2.832 -2.801 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.488 2.332 -2.231 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.464 1.674 -1.542 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 4.032 -1.497 -2.973 0.00 0.00 +0.085 C ATOM 19 C LIG 1 5.111 -2.092 -2.060 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.566 -0.266 -3.716 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 3.724 -2.485 -3.964 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.544 -2.688 -4.445 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -1.174 -1.041 1.036 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.265 -1.837 1.796 0.00 0.00 +0.174 C BRANCH 24 26 ATOM 25 C LIG 1 -1.923 -1.957 3.730 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -1.079 -2.734 2.729 0.00 0.00 +0.038 C ATOM 27 C LIG 1 -1.803 -3.884 2.006 0.00 0.00 +0.171 C ATOM 28 O LIG 1 -0.774 -4.825 2.404 0.00 0.00 -0.378 OA ATOM 29 C LIG 1 -0.241 -3.866 3.350 0.00 0.00 +0.171 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 -0.460 1.690 2.123 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -1.151 2.963 1.689 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -2.499 3.022 1.848 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -3.129 4.137 1.403 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -2.477 5.211 0.820 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.349 6.584 0.275 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -1.097 5.149 0.687 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -0.421 4.012 1.127 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8