REMARK Name = BDB005280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 0.556 0.562 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.063 -0.168 -0.140 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.093 0.533 0.022 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.528 0.449 -0.346 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.005 1.715 0.309 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.993 2.372 1.061 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.081 3.367 1.762 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.803 1.600 0.810 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.499 1.612 1.170 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.381 2.065 0.386 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.235 2.062 -0.737 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.753 1.892 -2.150 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.611 2.305 -0.557 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.130 2.604 0.701 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.276 2.672 1.792 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.907 3.053 3.347 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.915 2.414 1.640 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.194 -0.816 0.197 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.661 -1.857 -0.641 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.596 -1.820 -2.145 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.271 -2.989 -0.062 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.390 -3.115 1.320 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.128 -4.516 1.992 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.911 -2.117 2.153 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.318 -0.983 1.598 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.403 0.486 -0.259 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.440 0.209 0.687 0.00 0.00 +0.097 A ATOM 28 C LIG 1 2.933 -0.364 1.833 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.224 -0.718 2.004 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.086 -0.458 1.008 0.00 0.00 +0.221 A ATOM 31 N LIG 1 4.710 0.164 -0.121 0.00 0.00 -0.179 NA BRANCH 26 33 ATOM 32 C LIG 1 4.049 1.477 -2.296 0.00 0.00 +0.279 C ATOM 33 O LIG 1 2.986 1.091 -1.432 0.00 0.00 -0.479 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 N LIG 1 6.404 -0.849 1.149 0.00 0.00 -0.300 N ATOM 35 C LIG 1 6.843 -1.151 2.501 0.00 0.00 +0.132 C BRANCH 34 36 ATOM 36 C LIG 1 7.404 -0.421 0.167 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 7.851 1.036 0.361 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 6.939 1.962 -0.223 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 6.042 1.604 -0.062 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 0.177 -1.456 -0.814 0.00 0.00 +0.083 C ATOM 41 C LIG 1 1.113 -1.456 -2.019 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.485 -2.601 0.150 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 9