REMARK Name = BDB022923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.153 -1.367 -1.370 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.893 0.101 -1.004 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.796 0.287 0.452 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.811 0.684 1.311 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -1.693 0.521 2.532 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.394 -0.299 1.095 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.655 -0.269 0.258 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.626 0.157 -1.056 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.837 0.148 -1.708 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.983 -0.271 -1.143 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.917 -0.693 0.125 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.792 -0.702 0.849 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.368 0.647 -1.699 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.086 1.372 0.811 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.104 0.443 0.117 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.371 1.248 -0.284 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.118 2.634 -0.709 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.109 3.084 -1.682 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.753 2.861 -1.165 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.789 2.652 0.003 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.524 -0.804 0.890 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -4.702 -0.805 2.285 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -5.111 -1.964 2.951 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -5.321 -1.931 4.660 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -5.356 -3.128 2.230 0.00 0.00 +0.142 A ATOM 26 F LIG 1 -5.753 -4.250 2.849 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -5.201 -3.147 0.849 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -4.793 -1.991 0.182 0.00 0.00 +0.007 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 29 ATOM 29 N LIG 1 5.047 -1.154 0.787 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.791 -1.114 1.770 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 6.303 -0.495 0.438 0.00 0.00 +0.077 C ATOM 32 C LIG 1 6.987 -1.214 -0.724 0.00 0.00 +0.050 C ATOM 33 C LIG 1 8.301 -0.520 -1.073 0.00 0.00 +0.161 C ATOM 34 O LIG 1 8.884 0.173 0.033 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 8.707 -0.519 1.262 0.00 0.00 +0.161 C ATOM 36 C LIG 1 7.236 -0.509 1.662 0.00 0.00 +0.050 C ENDBRANCH 29 31 ENDBRANCH 11 29 TORSDOF 4