REMARK Name = BDB005310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.177 0.301 0.652 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.199 0.011 -0.304 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.870 -0.439 0.406 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.252 -0.896 0.176 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.636 -1.244 1.585 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.590 -0.965 2.518 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.559 -1.119 3.728 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.505 -0.464 1.710 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.763 -0.028 1.876 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.887 -1.850 1.915 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.760 -2.304 0.910 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.990 -2.892 1.229 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 7.019 -3.430 -0.044 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.369 -3.040 2.556 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.542 -3.600 2.881 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.527 -2.606 3.568 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.297 -2.016 3.248 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -2.676 2.240 0.138 0.00 0.00 +0.131 A ATOM 19 C LIG 1 -2.496 0.872 0.391 0.00 0.00 +0.060 A ATOM 20 C LIG 1 -3.625 0.045 0.473 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.900 0.568 0.224 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -5.062 1.928 -0.062 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.947 2.764 -0.114 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 C LIG 1 -6.108 -0.283 0.341 0.00 0.00 +0.246 C ATOM 25 N LIG 1 -6.137 -1.518 -0.304 0.00 0.00 -0.304 N ATOM 26 C LIG 1 -5.299 -1.881 -1.437 0.00 0.00 +0.132 C ATOM 27 C LIG 1 -7.247 -2.412 -0.019 0.00 0.00 +0.132 C ATOM 28 O LIG 1 -7.036 0.144 1.024 0.00 0.00 -0.270 OA ENDBRANCH 21 24 BRANCH 18 30 ATOM 29 C LIG 1 -1.383 3.670 1.383 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -1.605 3.097 0.091 0.00 0.00 -0.494 OA ENDBRANCH 18 30 ENDBRANCH 1 19 BRANCH 4 31 ATOM 31 C LIG 1 3.117 0.187 -0.449 0.00 0.00 -0.021 A ATOM 32 C LIG 1 3.571 0.043 -1.771 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.352 1.035 -2.371 0.00 0.00 +0.019 A ATOM 34 C LIG 1 4.687 2.191 -1.661 0.00 0.00 +0.052 A ATOM 35 C LIG 1 4.238 2.350 -0.348 0.00 0.00 +0.019 A ATOM 36 C LIG 1 3.458 1.357 0.252 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 C LIG 1 5.484 3.210 -2.279 0.00 0.00 +0.099 C ATOM 38 N LIG 1 6.125 4.033 -2.787 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 4 31 BRANCH 2 39 ATOM 39 C LIG 1 -0.259 0.086 -1.759 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.065 1.502 -2.296 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -1.486 -0.589 -2.372 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7