REMARK Name = BDB049688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.549 -3.666 -0.147 0.00 0.00 +0.116 A ATOM 2 C LIG 1 0.244 -3.175 -0.066 0.00 0.00 +0.140 A ATOM 3 N LIG 1 -0.807 -4.006 0.069 0.00 0.00 -0.220 NA ATOM 4 C LIG 1 -0.550 -5.319 0.085 0.00 0.00 +0.225 A ATOM 5 N LIG 1 0.657 -5.880 -0.013 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.704 -5.051 -0.142 0.00 0.00 +0.133 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.673 -1.595 0.447 0.00 0.00 -0.281 N ATOM 8 H LIG 1 1.823 -1.425 0.978 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.739 -2.783 -0.261 0.00 0.00 +0.255 C ATOM 10 O LIG 1 3.679 -3.166 -0.950 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.445 1.585 0.712 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.222 1.620 1.380 0.00 0.00 +0.047 A ATOM 13 C LIG 1 3.323 0.554 1.278 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.636 -0.567 0.503 0.00 0.00 +0.034 A ATOM 15 C LIG 1 4.860 -0.601 -0.165 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.761 0.469 -0.061 0.00 0.00 +0.047 A BRANCH 11 18 ATOM 17 C LIG 1 7.498 2.689 0.248 0.00 0.00 +0.277 C ATOM 18 O LIG 1 6.230 2.689 0.893 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 6 19 ATOM 19 N LIG 1 2.962 -5.678 -0.185 0.00 0.00 -0.342 N ATOM 20 H LIG 1 3.478 -5.474 0.666 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 3.510 -5.248 -0.937 0.00 0.00 +0.144 HD ENDBRANCH 6 19 BRANCH 2 22 ATOM 22 N LIG 1 0.007 -1.775 -0.132 0.00 0.00 -0.299 N ATOM 23 H LIG 1 0.439 -1.405 -0.979 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.162 -1.055 0.203 0.00 0.00 +0.034 A ATOM 25 C LIG 1 -2.083 -1.497 1.155 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -3.188 -0.711 1.506 0.00 0.00 +0.084 A ATOM 27 CL LIG 1 -4.291 -1.346 2.679 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -3.381 0.557 0.939 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -2.448 1.016 0.009 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -1.346 0.224 -0.340 0.00 0.00 +0.027 A BRANCH 28 31 ATOM 31 O LIG 1 -4.497 1.247 1.332 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.604 2.638 1.020 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 -5.189 2.904 -0.350 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -6.121 2.029 -0.927 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.670 2.303 -2.180 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.304 3.460 -2.865 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.393 4.346 -2.296 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.842 4.073 -1.042 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 9