REMARK Name = BDB026362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.876 2.620 0.394 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 2.638 1.469 0.019 0.00 0.00 +0.233 C ATOM 3 N LIG 1 1.512 0.792 0.414 0.00 0.00 -0.299 N ATOM 4 C LIG 1 0.792 -0.309 -0.226 0.00 0.00 +0.119 C ATOM 5 C LIG 1 -0.385 0.133 0.582 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.976 -0.790 1.599 0.00 0.00 +0.116 C ATOM 7 N LIG 1 -2.270 -0.268 1.196 0.00 0.00 -0.328 N ATOM 8 C LIG 1 -1.733 0.249 -0.046 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.322 1.372 1.044 0.00 0.00 +0.119 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.551 -0.852 1.413 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -4.618 -0.761 0.454 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -5.810 -1.421 0.744 0.00 0.00 +0.110 A ATOM 13 S LIG 1 -6.993 -1.276 -0.473 0.00 0.00 -0.073 S ATOM 14 C LIG 1 -5.985 -0.291 -1.430 0.00 0.00 +0.001 A ATOM 15 N LIG 1 -6.093 -2.131 1.847 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 -5.110 -2.133 2.758 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -4.758 -0.099 -0.823 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.866 -1.521 2.624 0.00 0.00 +0.094 A BRANCH 18 19 ATOM 19 C LIG 1 -2.956 -1.604 3.814 0.00 0.00 +0.421 C ATOM 20 F LIG 1 -2.422 -0.408 4.184 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -1.909 -2.455 3.622 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -3.579 -2.068 4.939 0.00 0.00 -0.166 F ENDBRANCH 18 19 BRANCH 14 23 ATOM 23 C LIG 1 -6.470 0.240 -2.750 0.00 0.00 +0.155 C BRANCH 23 24 ATOM 24 C LIG 1 -6.868 1.704 -2.693 0.00 0.00 +0.394 C ATOM 25 F LIG 1 -7.289 2.119 -3.912 0.00 0.00 -0.170 F ATOM 26 F LIG 1 -5.825 2.490 -2.344 0.00 0.00 -0.170 F ATOM 27 F LIG 1 -7.874 1.927 -1.822 0.00 0.00 -0.170 F ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 7 10 BRANCH 2 28 ATOM 28 C LIG 1 3.606 0.699 -0.908 0.00 0.00 +0.144 C ATOM 29 C LIG 1 4.332 -0.447 -0.163 0.00 0.00 +0.017 C ATOM 30 C LIG 1 5.202 -1.205 -1.185 0.00 0.00 +0.038 C ATOM 31 C LIG 1 6.160 -0.216 -1.871 0.00 0.00 +0.132 C ATOM 32 C LIG 1 5.968 1.198 -1.264 0.00 0.00 +0.083 C ATOM 33 C LIG 1 6.212 1.158 0.257 0.00 0.00 +0.021 C ATOM 34 C LIG 1 5.266 0.145 0.909 0.00 0.00 +0.007 C ATOM 35 N LIG 1 4.585 1.649 -1.517 0.00 0.00 -0.300 NA ATOM 36 H LIG 1 4.445 2.558 -1.056 0.00 0.00 +0.123 HD BRANCH 31 37 ATOM 37 O LIG 1 7.499 -0.675 -1.700 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 8.076 -0.061 -2.188 0.00 0.00 +0.210 HD ENDBRANCH 31 37 ENDBRANCH 2 28 TORSDOF 6