REMARK Name = BDB061095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.220 -2.112 -1.632 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -1.649 -0.957 -1.584 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -2.748 -0.627 -0.783 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -3.558 0.549 -1.064 0.00 0.00 +0.144 C ATOM 5 C LIG 1 -3.218 1.790 -0.269 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.949 2.147 0.216 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.859 3.376 0.889 0.00 0.00 +0.120 A ATOM 8 N LIG 1 -2.882 4.232 1.112 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -4.104 3.882 0.644 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -0.697 1.377 0.062 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -0.168 1.069 -1.304 0.00 0.00 +0.148 C ATOM 12 N LIG 1 1.079 0.303 -1.258 0.00 0.00 -0.254 N ATOM 13 C LIG 1 1.764 0.171 -0.074 0.00 0.00 +0.189 C ATOM 14 N LIG 1 1.315 0.556 1.088 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 1.171 -0.303 -2.479 0.00 0.00 +0.186 C ATOM 16 N LIG 1 0.116 -0.341 -3.247 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 0.058 1.093 1.138 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.292 2.684 -0.047 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -0.948 0.211 -2.314 0.00 0.00 +0.217 C ENDROOT BRANCH 3 20 ATOM 20 C LIG 1 -3.282 -1.674 0.114 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -3.846 -1.133 1.434 0.00 0.00 +0.050 C ATOM 22 C LIG 1 -4.388 -2.281 2.274 0.00 0.00 +0.161 C ATOM 23 O LIG 1 -5.376 -3.005 1.542 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -4.837 -3.621 0.372 0.00 0.00 +0.161 C ATOM 25 C LIG 1 -4.310 -2.568 -0.592 0.00 0.00 +0.050 C ENDBRANCH 3 20 BRANCH 9 26 ATOM 26 C LIG 1 -5.299 4.803 0.867 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -5.913 5.140 -0.306 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -6.268 4.215 1.627 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -5.001 5.980 1.483 0.00 0.00 -0.164 F ENDBRANCH 9 26 BRANCH 13 30 ATOM 30 N LIG 1 2.995 -0.423 -0.184 0.00 0.00 -0.312 N ATOM 31 H LIG 1 3.035 -1.163 -0.874 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 3.761 -0.767 1.004 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 5.139 -1.209 0.601 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.066 -0.334 0.039 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.927 1.097 -0.326 0.00 0.00 +0.080 C ATOM 36 C LIG 1 7.396 1.428 -0.583 0.00 0.00 +0.234 C ATOM 37 O LIG 1 8.109 0.208 -0.896 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 7.327 -0.773 -0.344 0.00 0.00 +0.124 A ATOM 39 C LIG 1 7.727 -2.085 -0.194 0.00 0.00 +0.049 A ATOM 40 C LIG 1 6.820 -2.978 0.376 0.00 0.00 +0.042 A ATOM 41 C LIG 1 5.547 -2.538 0.766 0.00 0.00 +0.129 A ATOM 42 F LIG 1 4.702 -3.432 1.300 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 13 30 TORSDOF 5