REMARK Name = BDB063692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.768 -0.144 1.315 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.117 0.778 1.538 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.584 -0.297 1.058 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -1.019 -1.381 0.670 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 4.585 -0.519 -1.958 0.00 0.00 -0.009 C ATOM 6 C LIG 1 3.243 -0.510 -2.693 0.00 0.00 +0.108 C ATOM 7 S LIG 1 1.801 -0.154 -1.642 0.00 0.00 -0.131 S ATOM 8 C LIG 1 2.300 -1.373 -0.413 0.00 0.00 +0.169 C ATOM 9 N LIG 1 3.564 -0.917 0.140 0.00 0.00 -0.249 N ATOM 10 C LIG 1 3.203 -0.997 1.433 0.00 0.00 +0.244 C ATOM 11 O LIG 1 3.869 -0.888 2.434 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 1.717 -1.255 1.028 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 4.678 -0.622 -0.598 0.00 0.00 +0.126 C BRANCH 5 16 ATOM 14 C LIG 1 7.026 -0.281 -4.997 0.00 0.00 +0.035 C ATOM 15 C LIG 1 5.769 -0.374 -4.188 0.00 0.00 -0.030 C ATOM 16 C LIG 1 5.760 -0.414 -2.844 0.00 0.00 +0.002 C ENDBRANCH 5 16 BRANCH 13 17 ATOM 17 C LIG 1 5.985 -0.356 0.119 0.00 0.00 +0.352 C ATOM 18 O LIG 1 6.838 0.423 -0.281 0.00 0.00 -0.244 OA BRANCH 17 19 ATOM 19 OXT LIG 1 6.192 -1.088 1.233 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 5.387 -1.268 1.764 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.401 0.882 1.273 0.00 0.00 +0.190 A ATOM 22 O LIG 1 -2.738 0.787 0.989 0.00 0.00 -0.452 OA ATOM 23 C LIG 1 -3.312 1.990 1.267 0.00 0.00 +0.143 A ATOM 24 C LIG 1 -2.358 2.870 1.728 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -1.131 2.160 1.732 0.00 0.00 +0.055 A BRANCH 23 26 ATOM 26 C LIG 1 -4.775 2.095 1.037 0.00 0.00 +0.303 C BRANCH 26 27 ATOM 27 O LIG 1 -5.409 1.822 2.294 0.00 0.00 -0.483 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.322 0.809 2.171 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -7.665 1.066 1.879 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 -8.232 2.673 1.607 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -8.574 0.011 1.796 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -8.132 -1.294 2.017 0.00 0.00 +0.019 A ATOM 33 BR LIG 1 -9.360 -2.728 1.904 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -6.796 -1.554 2.323 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -5.888 -0.497 2.408 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 21 TORSDOF 8