REMARK Name = BDB030004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.155 0.821 -1.007 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.061 1.821 -1.208 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.903 0.109 -0.471 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.728 -0.963 0.108 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.268 0.683 -0.603 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.516 1.899 -1.237 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.502 2.613 -1.754 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.817 2.387 -1.337 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.126 3.889 -2.123 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.883 1.664 -0.802 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.660 0.440 -0.156 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.346 -0.042 -0.063 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.793 -0.290 0.393 0.00 0.00 +0.089 A ATOM 14 N LIG 1 7.095 0.140 0.254 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.832 -0.755 0.871 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.062 -1.746 1.405 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.550 -2.880 2.147 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.756 -1.467 1.111 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.550 0.385 -0.539 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.474 -0.494 0.001 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.350 1.551 0.409 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.330 1.065 1.770 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.781 2.837 0.059 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.025 1.476 -0.219 0.00 0.00 +0.191 C BRANCH 24 27 ATOM 25 C LIG 1 -6.906 0.543 1.154 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.218 0.191 -0.156 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.687 0.112 -0.049 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.302 -0.902 -1.136 0.00 0.00 +0.086 C ATOM 29 N LIG 1 -5.559 -1.431 -1.667 0.00 0.00 -0.315 NA ATOM 30 H LIG 1 -5.478 -2.422 -1.889 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -6.582 -1.198 -0.654 0.00 0.00 +0.084 C ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6