REMARK Name = BDB027301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.257 0.198 -1.116 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.566 -0.744 -0.478 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.100 -1.747 0.232 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.445 -1.896 0.319 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.224 -1.001 -0.329 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.658 0.055 -1.038 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.678 -1.208 -0.191 0.00 0.00 +0.038 A ATOM 8 C LIG 1 4.594 -0.863 -1.197 0.00 0.00 +0.133 A ATOM 9 F LIG 1 4.170 -0.340 -2.358 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.970 -1.062 -1.048 0.00 0.00 +0.051 A ATOM 11 C LIG 1 6.477 -1.619 0.130 0.00 0.00 +0.055 A ATOM 12 C LIG 1 5.579 -1.987 1.127 0.00 0.00 +0.133 A ATOM 13 F LIG 1 6.034 -2.537 2.261 0.00 0.00 -0.205 F ATOM 14 C LIG 1 4.207 -1.786 0.978 0.00 0.00 +0.051 A BRANCH 11 15 ATOM 15 C LIG 1 7.943 -1.869 0.307 0.00 0.00 +0.374 C ATOM 16 F LIG 1 8.317 -3.089 -0.169 0.00 0.00 -0.204 F ATOM 17 F LIG 1 8.709 -0.963 -0.367 0.00 0.00 -0.204 F ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.959 -0.671 -0.574 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.753 -0.795 0.675 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.847 -1.907 0.604 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.751 -1.661 -0.631 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.027 -1.054 -1.839 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.515 -1.236 -1.814 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -3.197 -3.256 0.462 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -3.812 -3.881 -0.063 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -2.358 -3.168 -0.108 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.662 -1.977 1.941 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.631 -0.820 2.209 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -5.060 0.376 1.931 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -5.935 -0.787 3.536 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.408 -3.220 1.943 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -4.717 -3.906 1.840 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.296 1.420 -1.811 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 1.136 5.573 0.230 0.00 0.00 +0.147 A ATOM 35 C LIG 1 0.304 4.461 0.017 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.888 4.064 0.589 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.191 2.935 -0.018 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.246 2.583 -0.945 0.00 0.00 -0.310 N ATOM 39 C LIG 1 0.722 3.548 -0.939 0.00 0.00 +0.166 A ATOM 40 N LIG 1 1.837 3.605 -1.687 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 2.557 4.706 -1.387 0.00 0.00 +0.225 A ATOM 42 N LIG 1 2.281 5.670 -0.482 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 0.849 6.570 1.154 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.680 7.064 1.449 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.196 6.274 1.871 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10