REMARK Name = BDB004499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.333 1.874 -2.433 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -2.403 0.700 -2.075 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -2.261 0.411 -0.546 0.00 0.00 +0.100 C ATOM 4 C LIG 1 -2.469 1.628 0.364 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.535 1.387 1.229 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.956 2.296 2.177 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.257 3.500 2.254 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.171 3.765 1.403 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.730 4.680 3.415 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.063 0.132 0.994 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.827 -0.291 1.502 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.766 2.823 0.451 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.382 -0.534 -0.013 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.647 -1.667 -0.379 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.810 -0.121 -0.367 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -0.128 0.132 -1.731 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -1.026 1.010 -2.522 0.00 0.00 -0.299 NA ATOM 18 H LIG 1 -0.783 1.983 -2.303 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -2.872 -0.506 -2.919 0.00 0.00 +0.029 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -0.630 -1.511 0.223 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -0.518 -1.640 1.619 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -0.571 -0.534 2.378 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -0.344 -2.884 2.226 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -0.188 -3.010 3.936 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -0.287 -4.034 1.446 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -0.415 -3.933 0.061 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -0.589 -2.683 -0.545 0.00 0.00 +0.007 A ENDBRANCH 15 20 BRANCH 16 28 ATOM 28 C LIG 1 1.222 0.839 -1.505 0.00 0.00 +0.231 C ATOM 29 N LIG 1 2.243 -0.012 -1.131 0.00 0.00 -0.311 N ATOM 30 H LIG 1 2.016 -0.981 -0.944 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 1.350 2.058 -1.594 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 3.550 0.489 -0.723 0.00 0.00 +0.073 C ATOM 33 C LIG 1 4.621 -0.597 -0.878 0.00 0.00 +0.025 C ATOM 34 C LIG 1 4.495 -1.712 0.163 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.428 -1.180 1.595 0.00 0.00 +0.115 C ATOM 36 C LIG 1 3.378 -0.081 1.758 0.00 0.00 +0.033 C ATOM 37 C LIG 1 3.514 1.030 0.714 0.00 0.00 +0.025 C BRANCH 35 38 ATOM 38 O LIG 1 5.710 -0.705 1.994 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 5.944 0.076 1.467 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 16 28 TORSDOF 4