REMARK Name = BDB023542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.859 -0.702 0.820 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.982 0.258 1.374 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.629 0.164 1.097 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.468 1.028 1.545 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.633 0.503 1.026 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.396 -0.656 0.169 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.331 2.009 2.250 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.093 -0.839 0.300 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.929 -1.784 -0.246 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.442 -2.769 -1.009 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.303 -1.721 0.006 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.796 -0.384 -1.291 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.184 0.649 -2.035 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.564 0.914 -3.354 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.562 0.152 -3.953 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.042 0.491 -5.569 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.178 -0.876 -3.247 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.798 -1.142 -1.928 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.362 -0.601 1.088 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.144 -1.915 0.960 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.900 3.703 -1.054 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.517 2.333 -0.811 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.520 1.454 -1.825 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.101 0.319 -1.263 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.841 0.453 0.126 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.131 1.785 0.376 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.533 -0.177 2.448 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.468 0.071 2.540 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.136 -1.770 0.680 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.791 -2.252 1.976 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -2.862 -3.217 2.428 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -2.440 -4.520 3.086 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -2.995 -4.539 1.692 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 -4.068 -2.588 2.910 0.00 0.00 +0.072 C ATOM 35 N LIG 1 -5.026 -2.079 3.320 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.955 1.069 1.264 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.384 2.077 0.221 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.384 1.711 -0.622 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -4.733 2.588 -1.595 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -4.138 3.826 -1.765 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -4.628 4.878 -3.029 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -3.129 4.198 -0.885 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.745 3.314 0.122 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10