REMARK Name = BDB054743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.327 0.955 -0.041 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -2.379 2.039 0.848 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.431 2.113 1.880 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -0.430 1.146 2.005 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.350 0.082 1.097 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -1.300 0.006 0.067 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.704 -0.931 1.217 0.00 0.00 +0.022 A ATOM 8 C LIG 1 0.612 -2.024 2.097 0.00 0.00 +0.124 A ATOM 9 N LIG 1 1.578 -2.955 2.196 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 2.674 -2.820 1.409 0.00 0.00 +0.122 A ATOM 11 C LIG 1 2.872 -1.786 0.502 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.857 -0.829 0.420 0.00 0.00 +0.022 A BRANCH 11 13 ATOM 13 C LIG 1 4.081 -1.672 -0.319 0.00 0.00 +0.021 A ATOM 14 S LIG 1 4.744 -3.051 -1.093 0.00 0.00 -0.096 S ATOM 15 C LIG 1 6.003 -2.142 -1.796 0.00 0.00 +0.050 A ATOM 16 C LIG 1 5.947 -0.800 -1.467 0.00 0.00 -0.026 A ATOM 17 C LIG 1 4.819 -0.540 -0.617 0.00 0.00 +0.021 A BRANCH 16 18 ATOM 18 C LIG 1 6.918 0.245 -1.944 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 8.277 -0.059 -1.470 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 9.251 0.772 -2.181 0.00 0.00 +0.104 C ATOM 21 C LIG 1 8.409 0.156 -0.025 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 13 BRANCH 8 22 ATOM 22 N LIG 1 -0.507 -2.206 2.923 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -1.343 -2.271 2.350 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -0.618 -1.396 3.525 0.00 0.00 +0.144 HD ENDBRANCH 8 22 ENDBRANCH 5 7 BRANCH 2 25 ATOM 25 C LIG 1 -3.391 3.132 0.791 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -3.616 3.846 1.761 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 -4.049 3.333 -0.385 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -3.988 2.657 -1.137 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -4.822 3.984 -0.382 0.00 0.00 +0.145 HD ENDBRANCH 2 25 BRANCH 1 30 ATOM 30 O LIG 1 -3.244 0.829 -1.057 0.00 0.00 -0.484 OA BRANCH 30 32 ATOM 31 C LIG 1 -3.958 -1.170 -2.202 0.00 0.00 +0.057 C ATOM 32 C LIG 1 -4.079 -0.342 -0.920 0.00 0.00 +0.201 C BRANCH 32 33 ATOM 33 C LIG 1 -5.507 0.135 -0.669 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.169 -0.089 0.565 0.00 0.00 +0.061 A ATOM 35 C LIG 1 -7.476 0.408 0.743 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -8.123 1.115 -0.269 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.476 1.340 -1.477 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.182 0.859 -1.674 0.00 0.00 +0.008 A BRANCH 34 39 ATOM 39 C LIG 1 -5.524 -0.856 1.701 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.358 -0.295 2.124 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.307 -0.967 2.810 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.211 -2.134 1.344 0.00 0.00 -0.166 F ENDBRANCH 34 39 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 10