REMARK Name = BDB049167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 -2.262 -0.083 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -2.891 -3.882 0.493 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.201 -2.669 0.584 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.936 -1.841 1.508 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.042 -2.568 1.941 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.982 -2.064 2.849 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.779 -0.770 3.332 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.683 -0.014 2.932 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.907 -0.101 4.449 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.753 -0.538 2.023 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.980 -3.792 1.329 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.638 -4.549 1.467 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -1.760 -5.214 -1.145 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -2.603 -5.061 -0.276 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.450 -6.063 0.045 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.141 -6.797 -0.527 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.276 -2.916 0.600 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.474 -2.300 0.939 0.00 0.00 -0.195 N ATOM 19 N LIG 1 2.125 -3.121 1.804 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 1.433 -4.245 1.844 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 0.293 -4.140 1.106 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 2.062 -1.063 0.561 0.00 0.00 +0.069 A ATOM 23 C LIG 1 3.070 -0.513 1.369 0.00 0.00 +0.031 A ATOM 24 C LIG 1 3.673 0.705 1.031 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.295 1.373 -0.130 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.302 0.823 -0.941 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.700 -0.395 -0.610 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 3.795 2.572 -0.555 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.143 2.882 -0.185 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 5.237 3.708 1.079 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.247 4.644 1.415 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.365 5.419 2.572 0.00 0.00 +0.015 A ATOM 33 C LIG 1 5.480 5.270 3.394 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 5.640 6.318 4.960 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 6.481 4.356 3.068 0.00 0.00 +0.015 A ATOM 36 C LIG 1 6.361 3.583 1.911 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 N LIG 1 -0.879 -2.570 -1.518 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -0.943 -3.595 -1.598 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -1.936 -1.985 -2.348 0.00 0.00 +0.085 C BRANCH 39 40 ATOM 40 C LIG 1 -1.709 -0.521 -2.787 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.548 -0.209 -4.038 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.245 1.182 -4.601 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.854 2.203 -3.534 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.481 1.869 -2.190 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -2.022 0.501 -1.675 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 11