REMARK Name = BDB030686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.709 -1.545 0.297 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.187 -0.240 0.470 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.806 -0.022 0.484 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.927 -1.103 0.329 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.440 -2.397 0.157 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.821 -2.614 0.140 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.570 -4.466 -0.211 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.750 -3.041 0.058 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.151 -2.651 1.356 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.604 -2.586 1.377 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.121 -1.704 0.289 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.623 -2.131 -1.040 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.170 -2.206 -1.020 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.479 -0.905 0.342 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.344 -1.941 0.190 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.582 -1.470 0.242 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.514 -0.113 0.430 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.188 0.261 0.494 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.684 0.746 0.530 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.877 0.058 0.449 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.811 -0.915 0.169 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.604 1.962 0.665 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.145 0.744 0.312 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.293 -0.123 0.821 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.645 0.600 0.765 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.031 1.003 -0.592 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 10.072 2.055 -0.549 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.826 2.162 -1.882 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.563 0.973 -2.197 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.995 -0.210 -1.622 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.470 -0.126 -1.443 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.152 0.781 0.615 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -5.098 0.402 0.559 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.941 2.111 0.882 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.875 2.674 1.088 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.170 2.921 0.979 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.111 3.045 -0.050 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -7.244 3.838 0.189 0.00 0.00 +0.072 A ATOM 39 C LIG 1 -7.371 4.480 1.410 0.00 0.00 +0.214 A ATOM 40 F LIG 1 -8.458 5.233 1.625 0.00 0.00 -0.184 F ATOM 41 N LIG 1 -6.463 4.394 2.400 0.00 0.00 -0.227 NA ATOM 42 C LIG 1 -5.374 3.626 2.159 0.00 0.00 +0.127 A BRANCH 37 43 ATOM 43 C LIG 1 -5.931 2.371 -1.378 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -6.762 2.866 -2.339 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.205 1.040 -1.313 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.677 2.486 -1.884 0.00 0.00 -0.166 F ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10