REMARK Name = BDB029754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.757 0.009 -1.032 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.569 -0.139 -0.302 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.319 -0.161 -0.947 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.266 -0.032 -2.334 0.00 0.00 +0.154 A ATOM 5 F LIG 1 0.084 -0.043 -2.971 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.440 0.114 -3.070 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 2.378 0.271 -4.785 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.678 0.134 -2.427 0.00 0.00 +0.033 A ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 7.441 0.028 2.304 0.00 0.00 +0.151 C ATOM 10 N LIG 1 6.692 0.044 1.073 0.00 0.00 -0.324 N ATOM 11 C LIG 1 7.184 0.116 -0.195 0.00 0.00 +0.204 A ATOM 12 CL LIG 1 8.855 0.198 -0.499 0.00 0.00 -0.043 Cl ATOM 13 N LIG 1 6.240 0.113 -1.102 0.00 0.00 -0.217 NA ATOM 14 C LIG 1 5.063 0.035 -0.390 0.00 0.00 +0.090 A ATOM 15 C LIG 1 5.324 -0.009 0.966 0.00 0.00 +0.116 A ENDBRANCH 1 14 BRANCH 3 16 ATOM 16 C LIG 1 0.102 -0.325 -0.109 0.00 0.00 +0.262 C ATOM 17 N LIG 1 -1.126 -0.350 -0.745 0.00 0.00 -0.228 N ATOM 18 H LIG 1 -1.230 0.023 -1.693 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 0.195 -0.424 1.114 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 -2.346 -0.155 0.164 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -2.053 -0.203 1.155 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -3.168 1.315 -0.106 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -2.779 2.211 0.961 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -2.953 1.666 -1.495 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.889 0.841 0.121 0.00 0.00 +0.154 C ATOM 26 C LIG 1 -5.311 -0.297 -0.816 0.00 0.00 +0.056 C ATOM 27 C LIG 1 -5.380 -1.621 -0.070 0.00 0.00 +0.161 C ATOM 28 O LIG 1 -6.298 -1.590 1.022 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -6.438 -0.335 1.684 0.00 0.00 +0.161 C ATOM 30 C LIG 1 -5.190 0.523 1.588 0.00 0.00 +0.056 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 5