REMARK Name = BDB060178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.119 0.680 0.178 0.00 0.00 -0.314 N ATOM 2 C LIG 1 1.209 0.115 1.097 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.550 -0.434 2.325 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.543 -0.960 3.129 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.787 -0.933 2.695 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.145 -0.404 1.443 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.126 0.127 0.654 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.174 0.849 -0.653 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.310 0.899 -1.040 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.015 1.774 0.692 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 2.134 5.312 -0.581 0.00 0.00 +0.120 A ATOM 12 C LIG 1 2.745 4.057 -0.467 0.00 0.00 +0.051 A ATOM 13 C LIG 1 2.397 3.162 0.559 0.00 0.00 -0.015 A ATOM 14 C LIG 1 1.405 3.559 1.470 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.787 4.805 1.358 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.152 5.682 0.336 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 2.025 7.370 -1.768 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.579 6.068 -1.630 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.424 1.597 0.053 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.586 0.329 -0.544 0.00 0.00 -0.184 N ATOM 21 H LIG 1 3.743 -0.253 -0.530 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 5.319 2.429 0.095 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.770 -0.042 -1.634 0.00 0.00 +0.075 S ATOM 24 O LIG 1 5.607 0.852 -2.762 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 7.038 -0.195 -0.959 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 5.242 -1.668 -2.165 0.00 0.00 +0.116 A ATOM 27 C LIG 1 5.179 -2.763 -1.254 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.689 -3.997 -1.755 0.00 0.00 -0.016 A ATOM 29 C LIG 1 4.585 -5.114 -0.910 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.960 -5.043 0.429 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.450 -3.852 0.942 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.303 -4.112 -3.101 0.00 0.00 +0.008 A ATOM 33 C LIG 1 4.388 -3.029 -3.972 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.558 -2.730 0.116 0.00 0.00 +0.010 A ATOM 35 C LIG 1 4.855 -1.807 -3.507 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 36 ATOM 36 N LIG 1 -2.560 -0.337 1.167 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 -3.110 -0.726 -0.398 0.00 0.00 +0.076 S ATOM 38 O LIG 1 -2.316 -1.804 -0.949 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 -3.229 0.529 -1.113 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.758 -1.409 -0.099 0.00 0.00 +0.115 A ATOM 41 C LIG 1 -5.895 -0.890 -0.767 0.00 0.00 -0.023 A ATOM 42 C LIG 1 -5.850 0.190 -1.814 0.00 0.00 +0.046 C ATOM 43 C LIG 1 -7.166 -1.407 -0.448 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -7.327 -2.440 0.475 0.00 0.00 -0.050 A ATOM 45 C LIG 1 -8.695 -2.950 0.819 0.00 0.00 +0.044 C ATOM 46 C LIG 1 -6.198 -2.962 1.106 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -4.906 -2.482 0.819 0.00 0.00 -0.023 A ATOM 48 C LIG 1 -3.768 -3.135 1.559 0.00 0.00 +0.046 C ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.323 0.717 1.885 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 -3.207 2.109 1.322 0.00 0.00 +0.324 C ATOM 51 O LIG 1 -2.209 2.812 1.312 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 -4.370 2.571 0.816 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 -4.120 3.421 0.394 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 6 36 TORSDOF 12