REMARK Name = BDB037452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.176 -1.389 1.926 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.809 -0.736 1.187 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.660 -0.258 -0.100 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.829 0.518 -0.347 0.00 0.00 +0.090 A ATOM 5 N LIG 1 2.596 0.577 0.755 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.539 -0.537 -0.937 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.488 -1.564 -0.272 0.00 0.00 +0.172 C ATOM 8 N LIG 1 2.117 -0.420 1.552 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.347 -1.770 1.266 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.276 -2.321 1.891 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.159 0.828 -1.275 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.550 1.777 -0.296 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.147 2.990 -0.687 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.365 3.261 -2.052 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.938 4.424 -2.420 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.993 2.343 -3.028 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.406 1.127 -2.647 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 3.020 -1.083 2.423 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.857 -2.451 2.722 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.802 -3.096 3.520 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.901 -2.391 4.022 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.074 -1.038 3.713 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.148 -0.385 2.900 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.914 -1.269 -0.463 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.342 -0.780 0.291 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.607 -1.477 -1.630 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.082 -1.924 -2.664 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.042 -1.061 -1.601 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.783 -1.046 -0.395 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.105 -0.563 -0.369 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.699 -0.144 -1.576 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.990 -0.206 -2.782 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.663 -0.663 -2.794 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.887 -0.511 0.937 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.622 0.623 1.056 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.087 -0.551 2.042 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.767 -1.537 1.082 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.094 -0.438 4.041 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.184 -1.486 3.396 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.254 1.236 -1.607 0.00 0.00 +0.134 C ATOM 41 C LIG 1 2.314 2.755 -1.463 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 3.558 0.671 -2.128 0.00 0.00 -0.236 N BRANCH 42 43 ATOM 43 C LIG 1 3.522 -0.409 -2.930 0.00 0.00 +0.171 C ATOM 44 N LIG 1 3.430 -1.358 -3.597 0.00 0.00 -0.174 NA ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 4.723 0.876 -1.231 0.00 0.00 +0.290 C BRANCH 45 46 ATOM 46 O LIG 1 5.866 1.033 -2.061 0.00 0.00 -0.267 OA BRANCH 46 47 ATOM 47 P LIG 1 7.234 1.146 -1.278 0.00 0.00 +0.474 P ATOM 48 O LIG 1 7.568 0.085 -0.292 0.00 0.00 -0.227 OA BRANCH 47 49 ATOM 49 O LIG 1 8.295 1.286 -2.457 0.00 0.00 -0.303 OA ATOM 50 H LIG 1 8.332 0.457 -2.974 0.00 0.00 +0.222 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 O LIG 1 7.244 2.650 -0.763 0.00 0.00 -0.303 OA ATOM 52 H LIG 1 7.508 3.249 -1.488 0.00 0.00 +0.222 HD ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 14