REMARK Name = BDB057216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.229 0.035 -1.150 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.004 -1.340 -1.315 0.00 0.00 -0.001 A ATOM 3 C LIG 1 1.055 -2.151 -1.758 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.311 -1.604 -2.029 0.00 0.00 +0.013 A ATOM 5 C LIG 1 2.532 -0.231 -1.869 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.480 0.591 -1.444 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.893 0.296 -2.158 0.00 0.00 +0.263 C ATOM 8 N LIG 1 4.222 1.497 -1.520 0.00 0.00 -0.181 N ATOM 9 H LIG 1 3.656 1.885 -0.774 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 4.663 -0.316 -2.880 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 5.653 2.320 -1.714 0.00 0.00 +0.075 S ATOM 12 O LIG 1 5.615 3.382 -0.729 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 5.846 2.618 -3.115 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 6.884 1.160 -1.184 0.00 0.00 +0.110 A ATOM 15 C LIG 1 7.142 1.014 0.182 0.00 0.00 +0.048 A ATOM 16 C LIG 1 8.129 0.122 0.592 0.00 0.00 +0.043 A ATOM 17 CL LIG 1 8.448 -0.082 2.270 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 8.861 -0.610 -0.345 0.00 0.00 +0.020 A ATOM 19 C LIG 1 8.608 -0.447 -1.708 0.00 0.00 +0.003 A ATOM 20 C LIG 1 7.622 0.444 -2.132 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 -0.540 1.606 0.388 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.821 0.835 -0.781 0.00 0.00 -0.495 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 C LIG 1 -1.351 -1.966 -1.029 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 -1.367 -2.310 0.429 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -2.149 -1.674 1.452 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -1.873 -2.316 2.660 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.477 -1.928 3.863 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.385 -0.863 3.825 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.690 -0.191 2.637 0.00 0.00 +0.037 A ATOM 30 N LIG 1 -0.966 -3.316 2.385 0.00 0.00 -0.349 N ATOM 31 C LIG 1 -0.416 -4.229 3.362 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -3.078 -0.605 1.450 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -0.669 -3.332 1.050 0.00 0.00 +0.090 A BRANCH 29 34 ATOM 34 N LIG 1 -4.623 0.860 2.735 0.00 0.00 -0.251 N ATOM 35 H LIG 1 -5.051 1.006 3.639 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 -5.106 1.754 1.819 0.00 0.00 +0.405 C ATOM 37 O LIG 1 -5.985 2.549 2.141 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.541 1.700 0.590 0.00 0.00 -0.447 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.072 2.607 -0.390 0.00 0.00 +0.178 C ATOM 40 C LIG 1 -6.304 2.006 -1.059 0.00 0.00 +0.045 C ATOM 41 C LIG 1 -5.734 0.952 -2.004 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.333 1.436 -2.375 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -4.083 2.696 -1.548 0.00 0.00 +0.045 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9