REMARK Name = BDB029033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.026 -0.482 1.530 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.441 -1.511 0.729 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.479 -1.052 -0.053 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.099 -1.980 -0.975 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.518 -3.254 -0.943 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.462 -3.562 -0.096 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.063 -4.263 -1.826 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.040 -1.679 -1.703 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.703 0.312 0.278 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.889 -2.747 0.740 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.785 0.632 1.267 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.653 1.274 -0.253 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.445 2.040 0.612 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.358 2.973 0.098 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.486 3.144 -1.281 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.691 2.382 -2.142 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.828 2.574 -3.853 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.780 1.454 -1.635 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.153 3.777 1.049 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.145 4.999 1.045 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.882 3.063 1.961 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.076 2.080 1.826 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.530 3.599 2.524 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.409 4.023 -1.782 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.298 4.057 -2.750 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.972 -0.571 2.524 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.845 -1.447 1.166 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.155 -2.175 0.964 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.400 -0.368 1.913 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.020 0.675 2.111 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.382 -0.884 0.048 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.568 -1.940 -0.769 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.547 -2.811 -0.934 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.313 -2.686 -0.318 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.103 -3.875 -0.619 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.103 -1.594 0.525 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.162 -0.700 0.712 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.183 2.357 1.045 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.076 1.419 -0.160 0.00 0.00 +0.098 C ATOM 40 N LIG 1 -5.430 0.033 0.262 0.00 0.00 -0.305 N ATOM 41 C LIG 1 -6.771 -0.431 -0.194 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -7.313 -1.506 0.755 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -7.769 0.752 -0.214 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -7.375 1.861 -1.033 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -5.975 1.879 -1.327 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7