REMARK Name = BDB040941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.735 1.233 0.824 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.560 0.288 0.186 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.090 -0.769 -0.571 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.198 -1.621 -0.757 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.293 -1.126 -0.171 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.245 -2.942 -1.430 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.665 -0.902 -0.974 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.035 0.462 -0.811 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.946 0.131 0.222 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.359 1.165 0.513 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.514 1.688 1.215 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.068 -2.047 -0.160 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.105 -2.103 1.246 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.483 -3.167 1.933 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.120 -4.177 1.225 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.680 -5.197 1.887 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.183 -4.144 -0.161 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.594 -3.082 -0.850 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.974 1.082 0.462 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -6.250 0.637 0.841 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.275 1.558 1.063 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.041 2.921 0.886 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.786 3.365 0.472 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.755 2.448 0.250 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.496 0.398 -0.892 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.997 0.784 -0.099 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.144 0.057 -2.053 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.546 -0.223 -3.087 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.632 0.062 -2.017 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.348 -0.141 -0.831 0.00 0.00 +0.040 A ATOM 31 C LIG 1 5.747 -0.123 -0.865 0.00 0.00 +0.089 A ATOM 32 C LIG 1 6.437 0.058 -2.067 0.00 0.00 +0.027 A ATOM 33 C LIG 1 5.720 0.243 -3.248 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.324 0.245 -3.223 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 S LIG 1 6.665 -0.396 0.633 0.00 0.00 -0.006 S ATOM 36 O LIG 1 5.777 -1.050 1.574 0.00 0.00 -0.170 OA ATOM 37 O LIG 1 7.933 -0.994 0.262 0.00 0.00 -0.170 OA ATOM 38 C LIG 1 6.977 1.248 1.223 0.00 0.00 +0.200 C ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -1.878 3.397 2.084 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -2.093 1.888 2.090 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6