REMARK Name = BDB064319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.298 -0.718 1.111 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.398 0.599 0.676 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.906 0.218 0.577 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.725 1.012 -0.405 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.957 1.331 0.169 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.945 1.972 -0.557 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.665 2.332 -1.874 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.429 2.025 -2.458 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.862 3.148 -2.806 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.123 0.838 1.490 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.752 0.035 1.461 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.452 1.347 -1.725 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.745 0.444 1.868 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.795 -1.278 0.158 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.741 -1.781 1.050 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.303 -2.605 0.620 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.014 1.823 1.491 0.00 0.00 -0.023 A ATOM 18 C LIG 1 0.344 3.056 0.892 0.00 0.00 +0.044 A ATOM 19 CL LIG 1 0.346 3.298 -0.819 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 0.731 4.155 1.671 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.803 4.051 3.056 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.490 2.845 3.669 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.102 1.746 2.897 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.484 -0.126 0.200 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.386 0.668 0.830 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.477 -1.069 0.168 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.470 -2.100 -0.501 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.514 1.034 -0.344 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.672 -0.081 -0.559 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.031 -1.050 -1.498 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.226 -0.930 -2.211 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.072 0.158 -1.973 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.711 1.149 -1.052 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.748 3.183 0.664 0.00 0.00 +0.277 C ATOM 35 O LIG 1 4.061 1.938 0.589 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.349 0.319 -2.706 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.766 1.402 -3.077 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.021 -0.839 -2.871 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.658 -1.601 -2.382 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -3.095 -2.109 0.231 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -3.072 -3.580 -0.289 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -2.384 -4.536 0.700 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.540 -4.043 -0.434 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.395 -3.692 -1.663 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8