REMARK Name = BDB051939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.135 -3.567 -0.592 0.00 0.00 +0.033 C ATOM 2 C LIG 1 2.062 -4.615 -1.147 0.00 0.00 +0.122 C ATOM 3 N LIG 1 2.368 -5.728 -0.233 0.00 0.00 -0.311 NA ATOM 4 H LIG 1 3.002 -5.388 0.489 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 1.143 -6.202 0.420 0.00 0.00 +0.092 C ATOM 6 C LIG 1 0.593 -5.070 1.276 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -0.309 -5.434 2.436 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.095 -4.976 2.707 0.00 0.00 +0.014 C ATOM 9 C LIG 1 0.395 -3.780 0.527 0.00 0.00 -0.024 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.669 -2.808 0.888 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -0.497 -1.885 1.923 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.518 -0.987 2.251 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -2.726 -0.992 1.542 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -2.902 -1.923 0.513 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.886 -2.827 0.195 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 -3.805 0.020 1.845 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 -3.383 1.415 1.390 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -4.531 2.420 1.457 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 -4.084 3.752 1.187 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.606 4.057 -0.062 0.00 0.00 +0.177 A ATOM 21 C LIG 1 -2.680 5.109 -0.141 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 -2.152 5.947 1.280 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 -2.138 5.481 -1.375 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.240 6.475 -1.456 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.506 4.826 -2.545 0.00 0.00 +0.043 A ATOM 26 C LIG 1 -3.436 3.793 -2.481 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -3.983 3.422 -1.251 0.00 0.00 +0.166 A ATOM 28 F LIG 1 -4.885 2.432 -1.259 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 N LIG 1 1.889 -1.338 -1.329 0.00 0.00 -0.290 N ATOM 30 C LIG 1 0.961 -2.372 -1.465 0.00 0.00 +0.245 C ATOM 31 O LIG 1 0.032 -2.364 -2.272 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 3.180 -1.499 -0.688 0.00 0.00 +0.077 C ATOM 33 C LIG 1 3.348 -1.754 0.787 0.00 0.00 +0.024 C ATOM 34 C LIG 1 3.777 -0.444 0.211 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 1.762 -0.205 -2.260 0.00 0.00 +0.143 C BRANCH 35 39 ATOM 36 C LIG 1 1.944 3.498 -1.181 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.238 2.296 -1.867 0.00 0.00 -0.004 A ATOM 38 C LIG 1 3.354 2.257 -2.884 0.00 0.00 +0.048 C ATOM 39 C LIG 1 1.493 1.124 -1.577 0.00 0.00 -0.024 A ATOM 40 C LIG 1 0.442 1.196 -0.646 0.00 0.00 +0.005 A ATOM 41 C LIG 1 0.167 2.382 0.026 0.00 0.00 +0.004 A ATOM 42 C LIG 1 0.917 3.526 -0.235 0.00 0.00 +0.046 A BRANCH 36 44 ATOM 43 C LIG 1 2.383 5.831 -0.907 0.00 0.00 +0.277 C ATOM 44 O LIG 1 2.725 4.581 -1.494 0.00 0.00 -0.495 OA ENDBRANCH 36 44 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11