REMARK Name = BDB037559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.332 2.301 -0.015 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.042 1.262 -0.633 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.577 -0.037 -0.733 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.663 -0.817 -1.203 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.716 -0.026 -1.461 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.797 -0.441 -0.326 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.699 0.807 -0.285 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.286 1.239 -1.226 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.000 2.021 0.371 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.632 2.750 1.146 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.684 -2.281 -1.388 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.874 -2.965 -1.187 0.00 0.00 -0.275 N ATOM 13 C LIG 1 -4.172 -2.428 -0.762 0.00 0.00 +0.185 C ATOM 14 C LIG 1 -5.133 -3.607 -0.935 0.00 0.00 +0.114 C ATOM 15 C LIG 1 -4.252 -4.805 -0.654 0.00 0.00 +0.267 C ATOM 16 F LIG 1 -4.754 -5.921 -1.214 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -4.165 -5.014 0.678 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -2.901 -4.422 -1.232 0.00 0.00 +0.184 C ATOM 19 O LIG 1 -0.659 -2.895 -1.687 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.162 -1.937 0.635 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -4.166 -1.542 1.727 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.667 -1.209 0.988 0.00 0.00 -0.037 A ATOM 23 C LIG 1 1.239 -2.495 1.065 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.171 -3.243 2.241 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.532 -2.713 3.352 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.468 -3.429 4.482 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -0.038 -1.448 3.308 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.032 -0.696 2.133 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.095 2.296 -1.827 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -4.074 2.949 -0.845 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -4.396 4.377 -1.261 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -4.503 4.441 -2.677 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -3.250 4.299 -3.346 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -2.310 3.296 -2.679 0.00 0.00 +0.055 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 2.986 0.588 0.379 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.208 1.224 1.139 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.956 -0.213 -0.170 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.812 -0.795 -1.238 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.231 -0.329 0.588 0.00 0.00 +0.037 A ATOM 40 C LIG 1 6.402 -0.629 -0.120 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.631 -0.759 0.548 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.666 -0.585 1.940 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.497 -0.304 2.651 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.280 -0.180 1.979 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 8.886 -1.062 -0.233 0.00 0.00 +0.417 C ATOM 46 F LIG 1 9.955 -1.364 0.555 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.738 -2.117 -1.080 0.00 0.00 -0.166 F ATOM 48 F LIG 1 9.278 -0.012 -1.006 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -1.457 3.179 2.014 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -0.934 3.474 0.614 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8