REMARK Name = BDB005866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 1.366 0.275 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.541 0.302 0.804 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.325 -0.837 0.705 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.450 -0.401 0.008 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.464 -1.287 -0.355 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.277 -2.602 0.022 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.201 -3.035 0.720 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.216 -2.177 1.096 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.402 0.941 -0.228 0.00 0.00 -0.231 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.271 -3.650 -0.314 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.470 -3.345 -0.837 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.887 -2.456 -1.045 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.126 -4.503 -1.006 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.259 -4.617 -1.446 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.316 -5.529 -0.600 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.103 -4.922 -0.145 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.165 -2.759 1.911 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.054 -2.485 3.281 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.964 -3.074 4.025 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.131 -2.729 5.697 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.843 -3.930 3.382 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.764 -4.237 2.066 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.748 -3.665 1.372 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.404 3.510 1.518 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -0.808 2.813 0.285 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 C LIG 1 -1.134 3.536 -1.017 0.00 0.00 +0.086 A ATOM 27 C LIG 1 -0.567 3.093 -2.213 0.00 0.00 +0.145 A ATOM 28 F LIG 1 0.270 2.046 -2.237 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -0.854 3.756 -3.400 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -1.701 4.857 -3.371 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.218 5.253 -2.148 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -1.948 4.630 -0.978 0.00 0.00 -0.256 NA ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.804 0.407 1.348 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.920 0.492 0.289 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.064 -0.783 -0.546 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.088 -0.605 -1.673 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.331 0.212 -1.274 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.317 1.605 -1.912 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.488 0.293 0.247 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.258 0.854 0.963 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6