REMARK Name = BDB037536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.164 -2.197 0.526 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.887 -0.867 0.185 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.821 0.041 -0.275 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.081 1.171 -0.718 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.236 0.946 -0.559 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.279 -0.254 -0.318 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.488 -1.776 -0.417 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.302 -0.150 0.245 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.501 -2.626 0.425 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.876 -3.711 0.890 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.617 2.401 -1.336 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -0.937 3.598 -1.151 0.00 0.00 -0.280 N ATOM 13 C LIG 1 0.280 3.836 -0.363 0.00 0.00 +0.179 C ATOM 14 C LIG 1 0.649 5.288 -0.704 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -0.696 5.937 -1.007 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.454 4.829 -1.720 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.667 2.372 -1.978 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 0.050 3.678 1.091 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.133 3.563 2.232 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.866 0.441 0.906 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.679 1.574 0.709 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.249 2.248 1.790 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.011 1.795 3.079 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.560 2.437 4.118 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -4.212 0.682 3.306 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -3.643 0.004 2.225 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.428 -0.280 1.100 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.676 0.196 0.662 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.788 0.111 1.499 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.638 -0.404 2.789 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.393 -0.844 3.240 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.283 -0.781 2.398 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 5.058 0.507 1.181 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.335 0.728 -0.201 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 6.842 0.905 -0.392 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 7.618 -0.339 0.067 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 9.045 -0.364 -0.262 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 9.354 -0.437 -1.700 0.00 0.00 +0.112 C ATOM 39 C LIG 1 10.095 0.800 -2.233 0.00 0.00 +0.175 C ATOM 40 O LIG 1 11.314 1.080 -1.533 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 11.272 0.701 -0.149 0.00 0.00 +0.175 C ATOM 42 C LIG 1 9.847 0.658 0.426 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -4.854 -2.226 -0.126 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.922 -3.052 0.462 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.900 -1.915 -0.962 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -5.778 -1.183 -1.937 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -7.210 -2.555 -0.660 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -8.131 -2.706 -1.706 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -9.380 -3.307 -1.483 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -9.702 -3.736 -0.186 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -8.793 -3.576 0.861 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.551 -2.984 0.628 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -10.374 -3.453 -2.609 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -11.179 -4.543 -2.469 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -9.786 -3.584 -3.830 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -11.209 -2.382 -2.707 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.088 -4.085 -0.462 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -0.172 -3.242 0.782 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 13