REMARK Name = BDB035578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.181 0.078 0.120 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.825 0.246 -0.245 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.835 -0.707 0.024 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.236 -1.884 0.664 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.573 -2.144 1.012 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.507 -1.138 0.758 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.520 -0.468 -0.341 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.601 -1.335 -0.151 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.661 -2.449 0.335 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.792 -0.657 -0.678 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.098 -1.111 -0.711 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.077 -0.272 -1.261 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.690 0.988 -1.784 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.355 1.435 -1.745 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.414 0.583 -1.175 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.944 0.772 -0.984 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.961 2.785 -2.280 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.549 3.629 -1.296 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.961 3.430 -2.940 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.924 2.704 -3.160 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.516 -0.743 -1.330 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.465 0.329 -1.016 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 8.067 0.485 -1.824 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.217 0.104 0.234 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.800 1.489 0.650 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.512 1.744 1.460 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.287 0.218 1.476 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.229 -1.021 0.159 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.893 0.507 -1.407 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.783 0.995 0.056 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.259 1.242 -0.195 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -4.661 1.391 -1.707 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.759 2.601 0.435 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.789 2.972 1.752 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.304 2.225 2.864 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.200 4.197 1.809 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -2.819 4.557 0.605 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.165 3.548 -0.261 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.185 0.540 -3.458 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -7.123 0.851 -2.072 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -2.846 -3.329 1.682 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -2.124 -4.029 1.504 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.153 -3.949 1.948 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -4.963 -4.156 0.668 0.00 0.00 +0.029 C BRANCH 43 45 ATOM 45 C LIG 1 -4.910 -3.233 3.074 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 C LIG 1 -5.989 -4.074 3.609 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -6.846 -4.737 4.024 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12