REMARK Name = BDB011078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.292 1.761 -0.960 0.00 0.00 +0.152 A ATOM 2 N LIG 1 -0.816 0.783 -0.085 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.663 -0.316 -0.181 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.513 0.001 -1.226 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.461 -0.810 -1.716 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.524 -1.985 -1.088 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.764 -2.388 -0.047 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.823 -1.550 0.445 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.277 1.252 -1.685 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.537 -2.941 -1.581 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -4.588 -4.131 -0.927 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.578 -4.812 -1.561 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -5.958 -5.936 -1.290 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.045 -3.986 -2.544 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -6.789 -4.205 -3.193 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.385 -2.799 -2.558 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.108 -2.027 1.615 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.339 -1.493 2.890 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.625 -1.977 3.983 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.877 -1.318 5.547 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.298 -2.989 3.776 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.543 -3.542 2.565 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.180 -3.065 1.522 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.837 3.204 -1.189 0.00 0.00 +0.189 C ATOM 25 F LIG 1 -1.982 3.932 -1.444 0.00 0.00 -0.232 F ATOM 26 C LIG 1 0.003 3.296 -2.463 0.00 0.00 +0.058 C BRANCH 24 27 ATOM 27 C LIG 1 -0.166 3.913 0.001 0.00 0.00 +0.207 C BRANCH 27 29 ATOM 28 C LIG 1 -0.777 6.198 -0.370 0.00 0.00 +0.194 C ATOM 29 O LIG 1 0.281 5.253 -0.255 0.00 0.00 -0.379 OA ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.376 0.835 0.745 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.714 0.764 -0.019 0.00 0.00 +0.009 C ATOM 32 C LIG 1 1.809 -0.499 -0.897 0.00 0.00 +0.005 C ATOM 33 C LIG 1 3.256 -0.907 -1.140 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.951 -1.300 0.175 0.00 0.00 -0.014 C ATOM 35 C LIG 1 5.468 -1.181 0.024 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.440 -0.486 1.378 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.901 0.879 0.962 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7