REMARK Name = BDB040169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.807 -0.694 0.357 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.420 -1.694 -0.570 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.069 -2.027 -0.783 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.119 -1.331 -0.041 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.370 -1.451 -0.045 0.00 0.00 +0.151 C ATOM 6 N LIG 1 1.790 -0.460 0.927 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.703 0.212 1.488 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.637 1.101 2.314 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.503 -0.352 0.868 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.825 -0.014 1.091 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.138 -0.230 1.274 0.00 0.00 +0.130 A ATOM 12 N LIG 1 3.411 0.674 2.228 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 4.699 0.889 2.573 0.00 0.00 +0.142 A ATOM 14 C LIG 1 5.762 0.225 1.982 0.00 0.00 +0.043 A ATOM 15 C LIG 1 5.524 -0.719 0.970 0.00 0.00 -0.030 A ATOM 16 C LIG 1 4.169 -0.927 0.635 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 6.723 -1.485 0.217 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.506 -2.992 -0.092 0.00 0.00 +0.174 C ATOM 19 O LIG 1 7.820 -3.325 0.407 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.905 -2.034 1.065 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 7.168 -0.715 -1.045 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 7.649 0.660 -0.725 0.00 0.00 +0.134 A ATOM 23 N LIG 1 7.174 1.824 -1.272 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.155 1.976 -2.274 0.00 0.00 +0.151 C ATOM 25 C LIG 1 7.850 2.834 -0.660 0.00 0.00 +0.224 A ATOM 26 N LIG 1 8.694 2.332 0.208 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 8.576 0.966 0.161 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 C LIG 1 4.921 1.870 3.600 0.00 0.00 +0.119 C ATOM 29 N LIG 1 5.144 2.655 4.428 0.00 0.00 -0.189 NA ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -0.658 -3.079 -1.776 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.120 -2.564 -2.769 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.694 -3.707 -2.390 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.093 -4.059 -1.199 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.277 -0.367 0.556 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -6.426 0.271 -0.533 0.00 0.00 +0.074 C ATOM 36 N LIG 1 -4.948 0.069 -0.676 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -4.375 1.330 -1.213 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -4.726 2.599 -0.404 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.181 2.773 -0.263 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -6.491 3.935 0.565 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -6.798 1.550 0.285 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -8.575 -1.072 -0.773 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -7.207 -1.004 -0.074 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -7.436 -1.125 1.438 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 9