REMARK Name = BDB062776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 2.545 2.023 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.020 1.602 1.024 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.962 1.824 -0.008 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.180 0.841 -1.112 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.321 -0.263 -1.210 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -0.539 -0.217 -0.569 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -1.787 -1.661 -1.325 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -2.639 -1.975 -2.570 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -1.836 -2.003 -3.674 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -3.140 -3.243 -2.465 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.795 -1.021 -2.815 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.361 0.301 -3.132 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.156 1.093 -2.011 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.012 2.321 -1.934 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.723 3.246 -0.945 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.521 4.463 -0.898 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.935 2.460 -2.739 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.714 3.012 0.032 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.478 3.942 1.059 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.510 3.710 2.039 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -2.472 -2.035 -0.024 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.656 -2.285 1.224 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -2.350 -3.430 0.542 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.205 2.328 3.042 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.330 3.143 3.637 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.963 0.313 1.788 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.813 1.010 1.831 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.424 1.595 2.985 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.184 1.466 4.138 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.754 2.186 5.639 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.339 0.735 4.019 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.743 0.161 2.870 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 5.816 -2.972 -0.509 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.848 -1.800 -0.656 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.335 -1.344 0.720 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.367 -0.253 0.570 0.00 0.00 -0.297 N ATOM 37 C LIG 1 2.247 -0.498 -0.341 0.00 0.00 +0.139 C ATOM 38 C LIG 1 2.711 -1.005 -1.714 0.00 0.00 +0.132 C ATOM 39 C LIG 1 3.679 -2.176 -1.569 0.00 0.00 +0.037 C BRANCH 38 40 ATOM 40 O LIG 1 1.590 -1.451 -2.479 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.044 -0.672 -2.698 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5