REMARK Name = BDB020053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.763 -0.803 -1.355 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.478 0.182 -2.061 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.948 1.467 -2.295 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -0.668 1.758 -1.796 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.050 0.795 -1.083 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.479 -0.485 -0.896 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.719 2.486 -3.032 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.016 2.884 -2.643 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -4.745 3.820 -3.380 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -4.163 4.404 -4.496 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -4.851 5.314 -5.199 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.878 4.060 -4.894 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.162 3.104 -4.168 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -4.634 2.315 -1.556 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.299 3.033 -0.374 0.00 0.00 +0.541 C ATOM 16 F LIG 1 -5.070 4.148 -0.310 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.654 2.254 0.679 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 1.379 1.145 -0.525 0.00 0.00 +0.245 C ATOM 19 N LIG 1 1.633 0.644 0.730 0.00 0.00 -0.304 N ATOM 20 H LIG 1 0.924 0.106 1.211 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.146 1.853 -1.164 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 2.943 0.725 1.335 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.762 -0.515 1.007 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.285 -1.810 1.277 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.055 -2.938 0.970 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 3.391 -4.489 1.342 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.316 -2.783 0.384 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 6.324 -4.128 -0.019 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.794 -1.502 0.099 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.024 -0.377 0.408 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 2.784 0.867 2.829 0.00 0.00 +0.014 C ATOM 32 C LIG 1 3.831 1.580 3.652 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.490 2.221 3.431 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -2.399 -2.164 -1.136 0.00 0.00 +0.159 C BRANCH 34 40 ATOM 35 C LIG 1 -0.463 -4.097 3.007 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -0.730 -3.827 1.616 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -1.573 -2.801 1.178 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -2.091 -1.880 1.908 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 -2.659 -1.264 1.324 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -1.672 -3.007 -0.205 0.00 0.00 -0.313 N ATOM 41 C LIG 1 -0.940 -4.136 -0.559 0.00 0.00 +0.107 A ATOM 42 C LIG 1 -0.383 -4.642 0.550 0.00 0.00 +0.106 A ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 9