REMARK Name = BDB041770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.199 -1.882 -0.483 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.880 -2.348 -0.400 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.787 -1.537 -0.178 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.249 -2.420 0.166 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.127 -3.696 0.081 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.899 -0.054 -0.154 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.136 0.367 -0.981 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.381 -3.649 -0.456 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.389 -0.491 -0.643 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.519 0.013 -0.646 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.408 0.501 -0.700 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.208 1.300 0.135 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.419 1.846 -0.318 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.841 1.572 -1.625 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.058 0.786 -2.468 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.850 0.257 -2.012 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.278 2.666 0.610 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.289 1.844 1.230 0.00 0.00 -0.307 N ATOM 19 H LIG 1 5.054 1.543 0.635 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.084 1.234 2.440 0.00 0.00 +0.241 C ATOM 21 O LIG 1 3.100 1.472 3.134 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.139 0.271 2.834 0.00 0.00 +0.025 C ATOM 23 C LIG 1 5.279 -0.582 4.075 0.00 0.00 +0.046 C ATOM 24 C LIG 1 6.592 -1.097 3.448 0.00 0.00 +0.047 C ATOM 25 C LIG 1 6.256 -0.218 2.270 0.00 0.00 +0.045 C BRANCH 25 26 ATOM 26 C LIG 1 6.892 0.042 0.973 0.00 0.00 +0.335 C ATOM 27 O LIG 1 6.520 0.798 0.085 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 8.007 -0.736 0.928 0.00 0.00 -0.465 OA ATOM 29 C LIG 1 8.747 -0.623 -0.287 0.00 0.00 +0.280 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -1.895 -4.804 -1.110 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -2.843 -4.696 -2.138 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -3.303 -5.842 -2.791 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.807 -7.096 -2.438 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.842 -7.208 -1.438 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.380 -6.067 -0.780 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -2.462 1.800 -0.942 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -2.759 2.220 -1.810 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.628 2.496 0.233 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.365 2.046 1.341 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.130 3.888 0.105 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.098 4.240 -0.845 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.547 5.569 -0.942 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -4.027 6.530 -0.060 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -3.077 6.175 0.899 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -2.633 4.856 0.985 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -5.600 5.941 -1.957 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -5.627 7.272 -2.244 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.857 5.618 -1.548 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.420 5.310 -3.152 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -4.654 -2.456 1.441 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -4.364 -2.658 -0.042 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 11