REMARK Name = BDB041624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.946 0.517 0.839 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.505 -0.041 -0.490 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.546 0.857 -1.206 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.413 0.331 -1.919 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.410 2.243 -1.127 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.768 2.753 0.003 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.775 4.053 0.512 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.759 4.212 1.400 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.430 2.968 1.761 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.518 2.771 2.917 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.022 2.008 0.896 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.876 0.178 0.390 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.542 0.568 0.198 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.486 0.142 1.065 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.142 -0.679 2.147 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.185 -1.045 2.362 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.189 -0.615 1.491 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.105 0.345 -0.837 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.811 0.667 -0.540 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.501 1.435 -1.124 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.739 1.084 -1.591 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.157 -2.079 -0.742 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.710 -0.918 -0.345 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.892 -0.806 0.580 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.167 -0.466 -0.064 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.225 -0.182 0.929 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.785 -1.439 1.617 0.00 0.00 +0.175 C ATOM 28 O LIG 1 9.263 -2.393 0.662 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.232 -2.748 -0.268 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.668 -1.510 -0.983 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -3.748 5.088 0.410 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.371 6.411 0.682 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.317 7.436 0.621 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.644 7.144 0.311 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.033 5.826 0.076 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.091 4.796 0.136 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.162 -1.356 -0.333 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.096 -1.403 -0.734 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.441 -2.529 -0.325 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.218 -2.569 -0.314 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.227 -3.796 -0.374 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -2.581 -4.960 -0.816 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -3.266 -6.185 -0.876 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.615 -6.224 -0.494 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.259 -5.072 -0.040 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.567 -3.861 0.025 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -2.571 -7.427 -1.379 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -1.236 -7.441 -1.113 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.070 -8.573 -0.834 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.689 -7.573 -2.727 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -3.960 3.038 -2.228 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -3.249 2.762 -3.550 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 10