REMARK Name = BDB001939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -0.293 -1.248 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.084 -1.104 -0.223 0.00 0.00 +0.042 A ATOM 3 CA LIG 1 -1.296 -0.973 -0.251 0.00 0.00 +0.102 A ATOM 4 N LIG 1 -1.579 -0.104 -1.283 0.00 0.00 -0.356 N ATOM 5 H LIG 1 -2.509 0.165 -1.575 0.00 0.00 +0.165 HD ATOM 6 C LIG 1 -0.419 0.333 -1.871 0.00 0.00 +0.093 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.790 -0.609 -4.043 0.00 0.00 +0.047 C ATOM 8 C LIG 1 2.567 -0.202 -2.836 0.00 0.00 -0.006 A ATOM 9 C LIG 1 2.044 -0.064 -1.563 0.00 0.00 +0.080 A ATOM 10 N LIG 1 2.787 0.279 -0.488 0.00 0.00 -0.214 NA ATOM 11 C LIG 1 4.088 0.529 -0.680 0.00 0.00 +0.220 A ATOM 12 N LIG 1 4.677 0.451 -1.879 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 3.910 0.089 -2.924 0.00 0.00 +0.120 A BRANCH 11 14 ATOM 14 N LIG 1 4.791 0.883 0.465 0.00 0.00 -0.282 N ATOM 15 H LIG 1 4.160 0.882 1.258 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 6.124 1.215 0.744 0.00 0.00 +0.052 A ATOM 17 C LIG 1 6.502 1.541 2.068 0.00 0.00 +0.065 A ATOM 18 CL LIG 1 5.329 1.529 3.345 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 7.815 1.880 2.396 0.00 0.00 +0.060 A ATOM 20 C LIG 1 8.775 1.899 1.397 0.00 0.00 +0.125 A ATOM 21 F LIG 1 10.038 2.224 1.700 0.00 0.00 -0.205 F ATOM 22 C LIG 1 8.444 1.587 0.086 0.00 0.00 +0.040 A ATOM 23 C LIG 1 7.126 1.248 -0.237 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 1 9 BRANCH 3 24 ATOM 24 C LIG 1 -2.261 -1.632 0.602 0.00 0.00 +0.261 C ATOM 25 N LIG 1 -3.498 -1.029 0.642 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -3.547 -0.056 0.380 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.010 -2.642 1.250 0.00 0.00 -0.269 OA BRANCH 25 28 ATOM 28 CA LIG 1 -4.526 -1.491 1.574 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 -5.601 -0.419 1.691 0.00 0.00 -0.024 A ATOM 30 C LIG 1 -6.557 -0.211 0.683 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -7.506 0.805 0.808 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -8.667 1.047 -0.439 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -7.516 1.631 1.929 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.567 1.443 2.932 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.614 0.429 2.811 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.084 -2.890 1.204 0.00 0.00 +0.182 C BRANCH 36 37 ATOM 37 O LIG 1 -5.362 -3.008 -0.195 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -4.500 -2.915 -0.639 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 3 24 TORSDOF 8