REMARK Name = BDB049145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.639 0.711 0.656 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -1.229 -1.802 1.200 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.356 -0.740 0.300 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.162 -1.286 -1.020 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.959 -2.657 -0.883 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.744 -3.511 -1.973 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.724 -2.937 -3.246 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.926 -1.574 -3.427 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.454 -3.946 -4.617 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.153 -0.740 -2.324 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.047 -2.945 0.455 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -1.028 -3.885 0.830 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.006 -1.001 3.299 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -1.339 -1.781 2.640 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -0.542 -2.712 3.218 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 0.165 -3.035 2.630 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.666 1.657 0.013 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.718 1.600 0.114 0.00 0.00 -0.195 N ATOM 19 N LIG 1 1.230 2.394 -0.859 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 0.205 3.028 -1.402 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.974 2.589 -0.877 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.578 0.891 0.989 0.00 0.00 +0.073 A ATOM 23 C LIG 1 2.872 0.567 0.549 0.00 0.00 +0.074 A ATOM 24 C LIG 1 3.729 -0.169 1.375 0.00 0.00 +0.130 A ATOM 25 C LIG 1 3.326 -0.520 2.663 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.058 -0.166 3.118 0.00 0.00 +0.006 A ATOM 27 C LIG 1 1.185 0.541 2.287 0.00 0.00 +0.028 A BRANCH 24 28 ATOM 28 O LIG 1 5.011 -0.529 1.023 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 5.240 -0.855 -0.293 0.00 0.00 +0.128 A ATOM 30 C LIG 1 4.562 -1.903 -0.921 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.847 -2.211 -2.252 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.818 -1.484 -2.943 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.515 -0.459 -2.303 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.232 -0.149 -0.973 0.00 0.00 +0.046 A ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 N LIG 1 -3.019 0.960 0.204 0.00 0.00 -0.300 NA ATOM 36 H LIG 1 -2.986 1.578 -0.609 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.888 1.517 1.244 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -3.612 2.989 1.566 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -4.269 3.776 0.435 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -5.369 2.871 -0.122 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -5.324 1.595 0.716 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9