REMARK Name = BDB063707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.501 -1.482 -1.968 0.00 0.00 -0.295 N ATOM 2 H LIG 1 0.070 -0.777 -1.515 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.042 -2.744 -2.085 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -0.600 -3.682 -2.552 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -4.199 0.129 1.006 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -3.858 -1.319 1.353 0.00 0.00 +0.108 C ATOM 7 S LIG 1 -2.401 -1.992 0.481 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -2.971 -1.413 -1.133 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -3.040 0.028 -1.060 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -2.358 0.291 -2.191 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -2.145 1.306 -2.808 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -1.928 -1.216 -2.276 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -3.744 0.720 -0.128 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 -5.613 0.343 3.074 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -5.009 0.855 1.992 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 -3.944 2.168 -0.390 0.00 0.00 +0.352 C ATOM 17 O LIG 1 -4.996 2.712 -0.672 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -2.789 2.844 -0.257 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -3.005 3.755 -0.541 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 1.406 -2.851 -1.614 0.00 0.00 +0.190 A ATOM 21 O LIG 1 2.012 -1.758 -1.047 0.00 0.00 -0.446 OA ATOM 22 C LIG 1 3.281 -2.133 -0.682 0.00 0.00 +0.190 A ATOM 23 C LIG 1 3.485 -3.456 -1.022 0.00 0.00 +0.055 A ATOM 24 C LIG 1 2.284 -3.917 -1.612 0.00 0.00 +0.055 A BRANCH 22 25 ATOM 25 C LIG 1 4.156 -1.165 -0.042 0.00 0.00 +0.284 C ATOM 26 N LIG 1 3.535 0.053 0.158 0.00 0.00 -0.278 N ATOM 27 H LIG 1 2.570 0.105 -0.155 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 5.308 -1.435 0.277 0.00 0.00 -0.266 OA BRANCH 26 29 ATOM 29 C LIG 1 4.046 1.229 0.747 0.00 0.00 +0.052 A ATOM 30 C LIG 1 3.191 2.345 0.852 0.00 0.00 +0.063 A ATOM 31 CL LIG 1 1.557 2.266 0.276 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 3.629 3.541 1.422 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.934 3.631 1.895 0.00 0.00 +0.019 A ATOM 34 BR LIG 1 5.543 5.244 2.670 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 5.796 2.541 1.801 0.00 0.00 +0.017 A ATOM 36 C LIG 1 5.352 1.343 1.229 0.00 0.00 +0.026 A ENDBRANCH 26 29 ENDBRANCH 22 25 ENDBRANCH 3 20 TORSDOF 7