REMARK Name = BDB021067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.236 -1.088 1.192 0.00 0.00 +0.047 A ATOM 2 C LIG 1 1.564 -0.771 0.779 0.00 0.00 +0.014 A ATOM 3 C LIG 1 2.608 -0.793 1.730 0.00 0.00 +0.073 A ATOM 4 N LIG 1 3.881 -0.501 1.422 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 4.199 -0.155 0.147 0.00 0.00 +0.097 A ATOM 6 C LIG 1 3.257 -0.117 -0.871 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.320 -1.126 3.045 0.00 0.00 +0.031 A ATOM 8 C LIG 1 1.027 -1.443 3.455 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.934 -0.421 -0.541 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -0.003 -1.426 2.528 0.00 0.00 +0.133 A ATOM 11 F LIG 1 -1.235 -1.752 2.947 0.00 0.00 -0.205 F ENDROOT BRANCH 1 23 ATOM 12 C LIG 1 -5.932 3.959 2.200 0.00 0.00 +0.129 C ATOM 13 N LIG 1 -5.274 3.038 1.303 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -5.066 3.409 0.391 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -4.319 2.188 1.801 0.00 0.00 +0.302 C ATOM 16 N LIG 1 -3.740 1.338 0.872 0.00 0.00 -0.278 N ATOM 17 C LIG 1 -2.554 0.611 1.338 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -2.034 -0.360 0.340 0.00 0.00 +0.064 A ATOM 19 N LIG 1 -2.734 -0.706 -0.787 0.00 0.00 -0.328 N ATOM 20 C LIG 1 -1.996 -1.598 -1.505 0.00 0.00 +0.114 A ATOM 21 N LIG 1 -0.847 -1.836 -0.912 0.00 0.00 -0.232 NA ATOM 22 C LIG 1 -4.019 -0.136 -1.113 0.00 0.00 +0.142 C ATOM 23 C LIG 1 -0.867 -1.095 0.249 0.00 0.00 +0.097 A ATOM 24 C LIG 1 -4.095 1.280 -0.553 0.00 0.00 +0.131 C ATOM 25 O LIG 1 -4.006 2.182 2.989 0.00 0.00 -0.253 OA BRANCH 20 26 ATOM 26 C LIG 1 -2.408 -2.252 -2.853 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -2.137 -3.719 -3.055 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -3.546 -3.238 -2.870 0.00 0.00 +0.012 C ENDBRANCH 20 26 ENDBRANCH 1 23 BRANCH 5 29 ATOM 29 C LIG 1 5.623 0.135 -0.010 0.00 0.00 +0.058 A ATOM 30 S LIG 1 6.188 1.609 -0.687 0.00 0.00 -0.071 S ATOM 31 C LIG 1 7.810 1.095 -0.449 0.00 0.00 +0.076 A ATOM 32 C LIG 1 8.937 1.966 -0.880 0.00 0.00 +0.073 C ATOM 33 N LIG 1 7.955 -0.078 0.128 0.00 0.00 -0.252 NA ATOM 34 C LIG 1 6.710 -0.614 0.399 0.00 0.00 +0.128 A ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 3.584 0.184 -2.230 0.00 0.00 +0.101 C ATOM 36 N LIG 1 3.824 0.431 -3.339 0.00 0.00 -0.191 NA ENDBRANCH 6 35 TORSDOF 4