REMARK Name = BDB040849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 3.526 -4.296 -2.006 0.00 0.00 -0.120 S ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 3.941 0.374 -1.558 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.118 0.671 -2.900 0.00 0.00 +0.248 C ATOM 4 O LIG 1 4.263 1.763 -3.414 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.095 -0.602 -3.624 0.00 0.00 +0.045 A ATOM 6 C LIG 1 3.848 -1.627 -2.706 0.00 0.00 -0.004 A ATOM 7 C LIG 1 3.787 -2.946 -3.134 0.00 0.00 +0.016 A ATOM 8 C LIG 1 3.983 -3.198 -4.500 0.00 0.00 +0.053 A ATOM 9 C LIG 1 4.218 -2.145 -5.396 0.00 0.00 +0.125 A ATOM 10 F LIG 1 4.395 -2.425 -6.694 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.277 -0.825 -4.973 0.00 0.00 +0.051 A ATOM 12 C LIG 1 3.666 -1.042 -1.343 0.00 0.00 +0.145 C BRANCH 2 19 ATOM 13 O LIG 1 1.805 2.978 2.781 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 2.374 2.559 1.778 0.00 0.00 +0.219 C ATOM 15 N LIG 1 1.697 2.402 0.595 0.00 0.00 -0.255 N ATOM 16 H LIG 1 0.704 2.587 0.641 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 2.115 1.696 -0.511 0.00 0.00 +0.240 C ATOM 18 O LIG 1 1.301 1.361 -1.369 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 3.627 1.410 -0.580 0.00 0.00 +0.163 C ATOM 20 C LIG 1 4.140 1.071 0.818 0.00 0.00 +0.041 C ATOM 21 C LIG 1 3.847 2.227 1.762 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 1.750 -4.627 -2.302 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 0.871 -3.556 -1.708 0.00 0.00 -0.037 A ATOM 24 C LIG 1 0.636 -3.513 -0.327 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -0.109 -2.473 0.233 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -0.638 -1.458 -0.576 0.00 0.00 -0.034 A ATOM 27 C LIG 1 -0.417 -1.512 -1.958 0.00 0.00 +0.005 A ATOM 28 C LIG 1 0.325 -2.553 -2.520 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 C LIG 1 -1.369 -0.281 0.035 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 N LIG 1 -2.444 -0.723 0.920 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 -3.081 -1.306 0.376 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.202 0.338 1.600 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -2.307 1.220 2.509 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -3.160 2.249 3.274 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -4.183 1.512 4.152 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -5.099 0.646 3.273 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -5.838 1.542 2.267 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.824 2.280 1.380 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -3.905 3.139 2.265 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -4.244 -0.377 2.506 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.973 1.251 0.613 0.00 0.00 +0.025 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7