REMARK Name = BDB034603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.723 -0.427 -1.646 0.00 0.00 +0.267 C ATOM 2 N LIG 1 -0.550 -0.525 -1.117 0.00 0.00 -0.280 N ATOM 3 H LIG 1 -0.642 -0.103 -0.194 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.109 -0.841 -2.733 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.840 1.149 -0.209 0.00 0.00 -0.027 A ATOM 6 C LIG 1 3.303 1.578 1.014 0.00 0.00 +0.028 A ATOM 7 C LIG 1 1.964 1.330 1.333 0.00 0.00 +0.046 A ATOM 8 N LIG 1 1.149 0.683 0.468 0.00 0.00 -0.247 NA ATOM 9 C LIG 1 1.676 0.274 -0.722 0.00 0.00 +0.126 A ATOM 10 C LIG 1 2.994 0.479 -1.097 0.00 0.00 +0.038 A BRANCH 7 11 ATOM 11 C LIG 1 1.386 1.802 2.646 0.00 0.00 +0.038 C ATOM 12 C LIG 1 1.886 1.222 3.950 0.00 0.00 +0.010 C ATOM 13 C LIG 1 0.513 0.874 3.460 0.00 0.00 +0.010 C ENDBRANCH 7 11 BRANCH 5 15 ATOM 14 C LIG 1 5.367 2.472 -1.668 0.00 0.00 +0.029 C ATOM 15 C LIG 1 5.300 1.422 -0.548 0.00 0.00 +0.084 C BRANCH 15 16 ATOM 16 N LIG 1 5.995 0.190 -0.965 0.00 0.00 -0.290 NA ATOM 17 C LIG 1 6.159 -0.756 0.171 0.00 0.00 +0.126 C ATOM 18 C LIG 1 7.616 -1.006 -0.299 0.00 0.00 +0.134 C ATOM 19 F LIG 1 7.794 -2.067 -1.126 0.00 0.00 -0.240 F ATOM 20 C LIG 1 8.654 -1.069 0.805 0.00 0.00 +0.050 C ATOM 21 C LIG 1 7.468 0.371 -0.996 0.00 0.00 +0.126 C ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 -1.701 -1.085 -1.698 0.00 0.00 +0.034 A ATOM 23 C LIG 1 -2.878 -1.079 -0.925 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -4.112 -1.589 -1.390 0.00 0.00 -0.032 A ATOM 25 C LIG 1 -4.082 -2.121 -2.700 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.922 -2.143 -3.479 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.733 -1.626 -2.977 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 C LIG 1 -5.500 -1.629 -0.513 0.00 0.00 +0.080 C ATOM 29 C LIG 1 -6.122 -3.052 -0.398 0.00 0.00 +0.177 C ATOM 30 O LIG 1 -7.191 -2.710 -1.309 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 -6.816 -1.314 -1.270 0.00 0.00 +0.177 C BRANCH 28 32 ATOM 32 C LIG 1 -5.432 -0.923 0.852 0.00 0.00 +0.248 C ATOM 33 F LIG 1 -6.484 -1.355 1.615 0.00 0.00 -0.236 F BRANCH 32 34 ATOM 34 C LIG 1 -5.449 0.571 0.776 0.00 0.00 +0.168 A ATOM 35 N LIG 1 -6.426 1.390 1.291 0.00 0.00 -0.318 N ATOM 36 C LIG 1 -7.622 1.021 2.001 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.038 2.666 1.015 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -4.892 2.648 0.382 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.519 1.337 0.237 0.00 0.00 -0.132 NA ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 2 22 TORSDOF 8