REMARK Name = BDB050131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.887 -2.075 -2.493 0.00 0.00 -0.021 C ATOM 2 C LIG 1 -0.848 -2.448 -3.982 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -2.237 -2.751 -4.580 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -2.950 -3.641 -3.640 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -2.344 -4.401 -3.334 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.319 -2.808 -2.471 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -4.407 -1.777 -2.917 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -4.371 -1.369 -4.335 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -4.784 -0.447 -4.454 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.012 -1.421 -4.881 0.00 0.00 +0.100 C ATOM 11 C LIG 1 -2.083 -2.163 -1.846 0.00 0.00 +0.037 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.459 -0.794 -1.073 0.00 0.00 +0.257 A ATOM 13 S LIG 1 1.433 -0.571 -2.420 0.00 0.00 -0.030 S ATOM 14 C LIG 1 0.318 -1.729 -1.779 0.00 0.00 +0.039 A ATOM 15 C LIG 1 0.860 -2.225 -0.601 0.00 0.00 +0.130 A ATOM 16 N LIG 1 2.066 -1.684 -0.196 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 O LIG 1 3.588 -0.093 -0.958 0.00 0.00 -0.468 OA BRANCH 17 18 ATOM 18 C LIG 1 4.385 -0.427 0.177 0.00 0.00 +0.272 C BRANCH 18 19 ATOM 19 C LIG 1 5.616 0.474 0.188 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 6.445 0.108 1.299 0.00 0.00 -0.486 OA BRANCH 20 26 ATOM 21 C LIG 1 10.305 4.112 2.498 0.00 0.00 +0.044 C ATOM 22 C LIG 1 9.297 3.044 2.189 0.00 0.00 -0.047 A ATOM 23 C LIG 1 9.578 2.048 1.245 0.00 0.00 +0.027 A ATOM 24 C LIG 1 8.628 1.065 0.943 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 9.060 -0.165 -0.191 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 7.371 1.087 1.560 0.00 0.00 +0.157 A ATOM 27 C LIG 1 7.092 2.075 2.513 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 5.577 2.125 3.344 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 8.044 3.054 2.817 0.00 0.00 +0.027 A ENDBRANCH 20 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 1 14 BRANCH 11 30 ATOM 30 C LIG 1 -2.214 -1.923 -0.381 0.00 0.00 +0.245 C ATOM 31 N LIG 1 -2.364 -0.621 0.087 0.00 0.00 -0.290 N ATOM 32 O LIG 1 -2.148 -2.910 0.355 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.823 0.508 -0.695 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -2.093 1.831 -0.617 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -2.150 1.085 -1.908 0.00 0.00 +0.024 C ENDBRANCH 31 33 BRANCH 31 36 ATOM 36 C LIG 1 -2.430 -0.445 1.551 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 C LIG 1 -3.850 -0.287 2.079 0.00 0.00 -0.027 A ATOM 38 C LIG 1 -4.308 0.890 2.728 0.00 0.00 -0.043 A ATOM 39 C LIG 1 -3.360 2.041 2.963 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -5.659 0.969 3.152 0.00 0.00 -0.047 A ATOM 41 C LIG 1 -6.220 2.190 3.832 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -6.514 -0.127 2.955 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -6.055 -1.290 2.350 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.736 -1.370 1.920 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 11 30 TORSDOF 10