REMARK Name = BDB041546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.515 -0.326 -0.085 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.760 -1.416 0.654 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.011 -1.663 1.057 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.080 -0.844 0.717 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.890 0.314 -0.059 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.546 0.548 -0.436 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.342 -0.043 -1.510 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.994 1.246 -1.984 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.673 1.735 -1.921 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.712 0.901 -1.358 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.246 1.123 -1.161 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.190 -0.098 -0.513 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.855 -1.007 -0.346 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.887 -2.131 0.117 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.057 -0.362 -0.889 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.345 -0.861 -0.960 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.307 3.100 -2.435 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.339 3.766 -3.020 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.839 3.914 -1.448 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.317 3.046 -3.368 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.774 -0.535 -1.617 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 8.298 -2.731 1.122 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.327 -1.667 1.639 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.166 -1.432 0.650 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.575 -0.500 -0.394 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.872 0.842 0.110 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.283 0.866 1.589 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.093 -0.370 1.962 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -5.083 1.311 -0.543 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -5.122 1.591 -2.077 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.297 3.011 -1.840 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.830 2.845 -0.474 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -6.503 0.922 -0.071 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -6.799 1.301 1.342 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -7.802 2.151 1.742 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -8.749 2.850 0.917 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -7.731 2.212 3.100 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.747 1.454 3.520 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.159 0.887 2.416 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -3.167 -2.810 1.831 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.206 -3.118 2.002 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.901 -3.895 1.173 0.00 0.00 +0.113 C BRANCH 42 43 ATOM 43 C LIG 1 -3.179 -4.477 -0.053 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 S LIG 1 -1.495 -5.065 0.324 0.00 0.00 -0.177 S ATOM 45 H LIG 1 -0.914 -3.848 0.339 0.00 0.00 +0.102 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 11