REMARK Name = BDB037447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.993 -1.681 -2.571 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.182 -1.062 -2.129 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.226 0.085 -1.363 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.569 0.521 -1.423 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.328 -0.353 -2.104 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.985 0.697 -0.759 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.216 0.327 -1.607 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.517 -1.436 -2.281 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.215 -1.133 -2.139 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.285 -1.743 -2.264 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.987 0.230 0.694 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.678 1.165 1.702 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.662 0.795 3.049 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.956 -0.513 3.401 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.936 -0.873 4.691 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.268 -1.458 2.433 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.284 -1.090 1.084 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.113 -2.724 -2.376 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.413 -2.844 -2.890 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.025 -4.097 -2.958 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.355 -5.228 -2.494 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.078 -5.109 -1.947 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.458 -3.859 -1.878 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.499 0.601 -0.956 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.071 -0.204 -0.728 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.900 1.878 -0.647 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.200 2.861 -0.865 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.230 2.027 0.004 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.445 3.149 0.818 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.680 3.347 1.457 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.703 2.409 1.256 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.498 1.298 0.435 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.266 1.107 -0.193 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.894 4.565 2.322 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.943 5.716 1.597 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.902 4.739 3.239 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.054 4.525 3.035 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.538 -2.217 -4.927 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.075 -2.746 -3.573 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.180 1.763 -0.855 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.147 1.365 0.144 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.743 0.584 -0.101 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.119 1.850 1.421 0.00 0.00 +0.240 C ATOM 44 O LIG 1 2.339 2.699 1.830 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 4.117 1.221 2.324 0.00 0.00 +0.018 C ATOM 46 C LIG 1 5.409 1.333 1.969 0.00 0.00 +0.100 C ATOM 47 C LIG 1 3.575 0.601 3.573 0.00 0.00 +0.049 C BRANCH 46 48 ATOM 48 C LIG 1 6.528 0.796 2.770 0.00 0.00 +0.332 C ATOM 49 O LIG 1 6.429 0.121 3.779 0.00 0.00 -0.246 OA BRANCH 48 50 ATOM 50 O LIG 1 7.682 1.188 2.173 0.00 0.00 -0.465 OA ATOM 51 C LIG 1 8.861 0.743 2.847 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11