REMARK Name = BDB030178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.118 1.169 1.246 0.00 0.00 +0.076 S ATOM 2 O LIG 1 1.280 1.114 2.106 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 -0.891 2.191 1.409 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -1.958 -2.886 1.348 0.00 0.00 +0.165 A ATOM 5 C LIG 1 -2.435 -1.846 0.533 0.00 0.00 +0.199 A ATOM 6 C LIG 1 -1.784 -0.613 0.502 0.00 0.00 +0.195 A ATOM 7 F LIG 1 -2.212 0.340 -0.340 0.00 0.00 -0.199 F ATOM 8 C LIG 1 -0.678 -0.397 1.308 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -0.205 -1.407 2.149 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -0.847 -2.651 2.164 0.00 0.00 +0.051 A BRANCH 4 12 ATOM 11 C LIG 1 -1.994 -5.219 1.821 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.641 -4.071 1.285 0.00 0.00 -0.491 OA ENDBRANCH 4 12 BRANCH 5 13 ATOM 13 O LIG 1 -3.490 -2.038 -0.325 0.00 0.00 -0.481 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.733 -1.902 0.376 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 -5.864 -1.795 -0.621 0.00 0.00 -0.010 A ATOM 16 C LIG 1 -5.766 -0.943 -1.731 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.826 -0.822 -2.631 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.000 -1.544 -2.426 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.117 -2.383 -1.320 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.056 -2.506 -0.420 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 N LIG 1 0.685 1.282 -0.369 0.00 0.00 -0.108 NA ATOM 22 H LIG 1 0.064 1.903 -0.901 0.00 0.00 +0.172 HD BRANCH 21 23 ATOM 23 N LIG 1 1.138 0.029 -1.088 0.00 0.00 -0.228 N ATOM 24 H LIG 1 0.409 -0.557 -1.494 0.00 0.00 +0.171 HD ATOM 25 C LIG 1 2.270 -0.665 -0.699 0.00 0.00 +0.262 C ATOM 26 O LIG 1 2.386 -1.857 -0.967 0.00 0.00 -0.269 OA BRANCH 25 27 ATOM 27 C LIG 1 3.346 0.051 0.006 0.00 0.00 +0.075 A ATOM 28 C LIG 1 3.892 -0.518 1.153 0.00 0.00 +0.154 A ATOM 29 F LIG 1 3.403 -1.672 1.636 0.00 0.00 -0.203 F ATOM 30 C LIG 1 4.923 0.134 1.821 0.00 0.00 +0.077 A ATOM 31 CL LIG 1 5.602 -0.544 3.252 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 5.418 1.346 1.337 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.881 1.928 0.177 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.839 1.268 -0.489 0.00 0.00 +0.026 A BRANCH 33 35 ATOM 35 C LIG 1 5.429 3.187 -0.303 0.00 0.00 +0.089 A ATOM 36 N LIG 1 6.563 3.759 0.231 0.00 0.00 -0.236 NA ATOM 37 C LIG 1 6.754 4.870 -0.444 0.00 0.00 +0.199 A ATOM 38 N LIG 1 5.789 5.043 -1.390 0.00 0.00 -0.339 N ATOM 39 C LIG 1 5.688 6.149 -2.308 0.00 0.00 +0.150 C ATOM 40 C LIG 1 4.933 3.979 -1.319 0.00 0.00 +0.115 A ENDBRANCH 33 35 ENDBRANCH 25 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9