REMARK Name = BDB029208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.175 -0.624 -2.089 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.299 0.707 -1.800 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.429 0.876 -1.030 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.775 2.217 -0.606 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.843 3.177 -1.019 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.734 2.846 -1.786 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.081 4.551 -0.632 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.786 2.478 0.039 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.014 -0.402 -0.834 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.420 1.654 -2.197 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.215 -1.312 -1.509 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.187 -0.793 -0.076 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.303 -0.441 1.275 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.433 -0.804 2.029 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.457 -1.530 1.405 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.337 -1.883 0.052 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.592 -2.780 -0.726 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.211 -1.522 -0.686 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.446 -0.386 3.463 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.474 0.145 3.989 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.577 -0.619 4.186 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.588 -0.371 5.165 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.365 -1.115 3.781 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.582 -1.908 2.102 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -10.158 -2.394 1.479 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -2.102 -1.217 -2.873 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.657 -0.936 -0.886 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.519 -0.664 -0.420 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.713 -1.163 -2.249 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.270 -1.374 -2.962 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 2.873 -1.096 0.379 0.00 0.00 +0.126 A ATOM 32 N LIG 1 2.707 -0.688 1.651 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 1.460 -0.369 2.062 0.00 0.00 +0.235 A ATOM 34 F LIG 1 1.341 0.044 3.335 0.00 0.00 -0.182 F ATOM 35 C LIG 1 0.333 -0.433 1.261 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -1.215 0.019 1.881 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 0.493 -0.862 -0.057 0.00 0.00 +0.060 A ATOM 38 C LIG 1 1.776 -1.206 -0.486 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 39 N LIG 1 6.907 -0.254 -0.329 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 6.616 -1.531 0.363 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.188 -1.635 0.978 0.00 0.00 +0.086 C ATOM 42 C LIG 1 5.021 -3.009 1.636 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.149 -1.459 -0.074 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.611 -0.731 -1.282 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.678 0.325 -0.912 0.00 0.00 +0.103 C BRANCH 39 46 ATOM 46 C LIG 1 7.608 0.697 0.557 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 8.057 2.011 -0.113 0.00 0.00 +0.174 C BRANCH 47 49 ATOM 48 C LIG 1 9.459 2.938 -1.768 0.00 0.00 +0.194 C ATOM 49 O LIG 1 9.062 1.752 -1.096 0.00 0.00 -0.382 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10