REMARK Name = BDB029904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.401 -1.697 -2.578 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.187 -2.430 -1.351 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -2.328 -2.169 -3.586 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.907 -0.126 -2.140 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -1.629 0.060 -1.162 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -3.417 0.095 -2.294 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.844 -0.379 -3.096 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -4.120 0.262 -1.114 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -3.544 0.495 -0.052 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.601 0.142 -1.161 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -6.296 -0.144 -2.335 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -5.632 -0.334 -3.487 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.687 -0.240 -2.322 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -8.548 -0.591 -3.772 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.394 -0.052 -1.135 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -7.718 0.233 0.059 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.319 0.329 0.034 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -8.485 0.423 1.281 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -9.862 0.393 1.309 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -10.197 0.596 2.563 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -9.095 0.755 3.348 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -9.101 0.989 4.769 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -7.990 0.648 2.549 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.170 -1.359 -3.359 0.00 0.00 +0.191 C BRANCH 24 29 ATOM 25 N LIG 1 5.697 0.314 -1.624 0.00 0.00 -0.284 N ATOM 26 C LIG 1 4.750 0.186 -2.639 0.00 0.00 +0.305 C ATOM 27 N LIG 1 3.461 -0.107 -2.240 0.00 0.00 -0.285 N ATOM 28 C LIG 1 2.417 -0.223 -3.241 0.00 0.00 +0.114 C ATOM 29 C LIG 1 1.183 -0.666 -2.458 0.00 0.00 +0.030 C ATOM 30 C LIG 1 1.810 -1.562 -1.385 0.00 0.00 +0.026 C ATOM 31 C LIG 1 3.099 -0.830 -1.029 0.00 0.00 +0.109 C ATOM 32 O LIG 1 5.043 0.295 -3.829 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 7.081 0.225 -2.071 0.00 0.00 +0.134 C BRANCH 25 34 ATOM 34 C LIG 1 5.444 1.333 -0.603 0.00 0.00 +0.144 C BRANCH 34 38 ATOM 35 C LIG 1 7.241 0.608 3.275 0.00 0.00 +0.120 A ATOM 36 C LIG 1 7.214 1.891 2.725 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.642 2.119 1.470 0.00 0.00 +0.009 A ATOM 38 C LIG 1 6.093 1.060 0.735 0.00 0.00 -0.030 A ATOM 39 C LIG 1 6.110 -0.222 1.300 0.00 0.00 +0.009 A ATOM 40 C LIG 1 6.684 -0.449 2.557 0.00 0.00 +0.046 A BRANCH 35 42 ATOM 41 C LIG 1 7.904 -0.767 5.097 0.00 0.00 +0.277 C ATOM 42 O LIG 1 7.830 0.525 4.506 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 25 34 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9