REMARK Name = BDB033282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.291 -1.486 -0.645 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.052 -2.245 -0.648 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.290 -0.904 -0.611 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.904 -0.808 -1.563 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.107 -1.532 -0.952 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.477 -1.052 0.389 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.320 -1.117 1.298 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.079 -0.383 0.782 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.595 -0.329 -1.189 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.606 -2.280 -0.676 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.416 -2.004 -1.343 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.271 -2.254 -2.667 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.318 -2.786 -3.312 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.493 -3.114 -2.767 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.600 -2.852 -1.450 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.910 -2.133 0.653 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.506 0.250 1.106 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.341 -1.117 1.378 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.627 -1.517 2.516 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.032 -0.563 3.342 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.154 0.786 3.029 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.568 1.698 3.815 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.880 1.203 1.921 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -8.440 -1.018 0.963 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.473 0.166 1.035 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.627 0.283 -0.181 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.317 0.766 -0.020 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.793 1.608 -0.744 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.406 0.718 -1.367 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -6.646 0.780 -2.693 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -8.129 2.041 -1.057 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -8.982 1.887 0.095 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.225 1.501 1.254 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.096 0.287 0.392 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.488 0.371 -0.282 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.972 1.727 -0.191 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.921 1.925 0.860 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.219 1.167 0.525 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.919 -0.244 -0.009 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.482 -0.658 0.283 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.961 1.890 -0.549 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.310 2.297 -1.230 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.067 3.052 -0.088 0.00 0.00 +0.095 S ATOM 44 O LIG 1 8.591 3.679 1.117 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.431 3.786 -1.271 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.326 2.054 0.331 0.00 0.00 -0.171 NA ATOM 47 H LIG 1 10.151 1.544 1.195 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.964 1.278 -0.771 0.00 0.00 +0.220 C BRANCH 48 49 ATOM 49 C LIG 1 12.046 0.325 -0.268 0.00 0.00 +0.404 C ATOM 50 F LIG 1 13.087 0.985 0.284 0.00 0.00 -0.169 F ATOM 51 F LIG 1 11.541 -0.509 0.674 0.00 0.00 -0.169 F ATOM 52 F LIG 1 12.526 -0.440 -1.274 0.00 0.00 -0.169 F ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 11