REMARK Name = BDB023483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 0.280 -0.175 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.816 -0.886 0.624 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.765 -1.322 1.413 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.780 -2.160 2.295 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.419 -0.540 1.043 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.718 -0.662 1.507 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.689 0.223 1.009 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.292 1.193 0.045 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.970 1.297 -0.405 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.035 0.416 0.108 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.191 1.557 0.265 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.796 2.409 -0.680 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.462 3.572 -0.284 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.527 3.908 1.065 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.349 5.338 1.552 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.929 3.093 2.020 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.262 1.930 1.624 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -1.030 -1.075 -2.149 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.701 0.033 -1.561 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 4.164 0.156 1.438 0.00 0.00 +0.130 C ATOM 21 C LIG 1 4.413 -0.601 2.756 0.00 0.00 +0.053 C BRANCH 20 22 ATOM 22 C LIG 1 5.030 -0.476 0.336 0.00 0.00 +0.077 A ATOM 23 N LIG 1 4.829 -1.796 0.062 0.00 0.00 -0.257 NA ATOM 24 C LIG 1 5.573 -2.361 -0.913 0.00 0.00 +0.111 A ATOM 25 C LIG 1 6.524 -1.678 -1.649 0.00 0.00 +0.020 A ATOM 26 C LIG 1 6.726 -0.333 -1.368 0.00 0.00 +0.003 A ATOM 27 C LIG 1 5.973 0.277 -0.367 0.00 0.00 +0.026 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 4.582 1.511 1.715 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 3.870 1.914 2.241 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -3.185 -1.319 0.874 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -4.071 -1.432 -0.347 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -3.901 -2.518 -1.148 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -4.686 -2.610 -2.248 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -5.643 -1.671 -2.594 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -6.595 -1.858 -4.009 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.816 -0.572 -1.764 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.023 -0.449 -0.624 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7