REMARK Name = BDB005248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.860 -0.211 0.455 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.737 0.613 0.332 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.331 -0.222 0.426 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.806 -0.166 0.372 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.110 -1.611 0.623 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.935 -2.413 0.715 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.836 -3.621 0.866 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.154 -1.475 0.608 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.505 -1.487 0.611 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.426 -2.152 0.525 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.567 -1.518 1.064 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.517 -0.313 1.963 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.843 -2.066 0.819 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.995 -3.248 0.098 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.869 -3.900 -0.382 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.046 -5.364 -1.268 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.599 -3.365 -0.169 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.319 0.348 -0.965 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.095 -0.354 -2.164 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.559 0.145 -3.384 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.248 1.353 -3.419 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.816 1.972 -4.920 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.475 2.068 -2.246 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.012 1.569 -1.026 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.937 0.657 1.544 0.00 0.00 +0.131 A ATOM 26 C LIG 1 3.253 0.224 0.401 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.953 0.132 -0.812 0.00 0.00 +0.021 A ATOM 28 C LIG 1 5.296 0.527 -0.900 0.00 0.00 -0.021 A ATOM 29 C LIG 1 5.948 0.995 0.249 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.269 1.066 1.466 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 3.480 -0.442 3.504 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.296 0.761 2.753 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.048 0.402 -2.198 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 O LIG 1 6.827 -0.785 -2.209 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.467 -1.384 -1.532 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.658 2.048 0.085 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.332 2.909 1.151 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.113 2.425 -1.324 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7