REMARK Name = BDB038500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.698 0.411 -0.509 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.357 0.369 -1.418 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.495 0.831 -2.535 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.431 -0.397 -0.770 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.683 -0.715 -1.268 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.539 -1.471 -0.458 0.00 0.00 -0.021 A ATOM 7 C LIG 1 3.102 -1.880 0.826 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.827 -1.543 1.322 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.998 -0.797 0.490 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.396 -0.304 0.716 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.409 1.990 -2.294 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.192 1.513 -1.984 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.960 0.990 -0.766 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.944 1.002 0.216 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -4.207 1.510 -0.083 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -4.442 1.996 -1.367 0.00 0.00 +0.053 A BRANCH 15 17 ATOM 17 C LIG 1 -5.264 1.526 0.931 0.00 0.00 +0.079 A ATOM 18 N LIG 1 -5.906 2.676 1.348 0.00 0.00 -0.266 N ATOM 19 C LIG 1 -5.641 4.039 0.941 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -6.881 2.456 2.253 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -6.829 1.141 2.458 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -5.839 0.509 1.685 0.00 0.00 +0.064 A BRANCH 22 23 ATOM 23 C LIG 1 -5.448 -1.005 1.650 0.00 0.00 +0.167 A ATOM 24 N LIG 1 -6.001 -2.048 2.349 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -7.114 -2.031 3.256 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.289 -3.159 2.008 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -4.354 -2.836 1.149 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.463 -1.489 0.915 0.00 0.00 -0.129 NA ENDBRANCH 22 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.662 2.536 -3.570 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -4.467 2.056 -3.963 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -2.871 3.114 -5.795 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.509 2.464 -4.469 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 1.369 -1.994 2.683 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.772 -0.993 3.390 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.452 -2.996 2.613 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.375 -2.458 3.474 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 4.906 -1.869 -0.953 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 5.880 -1.393 -0.027 0.00 0.00 -0.372 OA BRANCH 38 39 ATOM 39 C LIG 1 7.195 -1.839 -0.377 0.00 0.00 +0.195 C BRANCH 39 40 ATOM 40 C LIG 1 8.181 -1.198 0.603 0.00 0.00 +0.089 C ATOM 41 C LIG 1 8.510 0.295 0.316 0.00 0.00 +0.037 C ATOM 42 C LIG 1 9.979 -0.027 0.646 0.00 0.00 +0.006 C ATOM 43 C LIG 1 9.675 -1.500 0.312 0.00 0.00 +0.037 C BRANCH 40 44 ATOM 44 O LIG 1 7.755 -1.472 1.962 0.00 0.00 -0.386 OA ATOM 45 H LIG 1 6.813 -1.214 1.955 0.00 0.00 +0.210 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 11