REMARK Name = BDB029102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.180 0.720 -0.191 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.466 0.473 1.129 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.764 0.017 1.210 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.279 -0.361 2.508 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.359 -0.158 3.543 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.079 0.324 3.304 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.775 -0.495 4.886 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.402 -0.827 2.679 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.312 0.030 -0.099 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.588 0.646 2.146 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.311 0.489 -0.940 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.641 -0.304 -0.571 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.767 0.301 0.004 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -8.066 -0.007 -0.440 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.222 -0.940 -1.475 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.093 -1.542 -2.048 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.276 -2.691 -3.326 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.810 -1.227 -1.605 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -9.193 0.708 0.231 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.998 1.608 1.040 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -10.465 0.337 -0.090 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -11.235 0.849 0.313 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.639 -0.348 -0.818 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.473 -1.272 -1.945 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.345 -1.929 -2.658 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.912 1.243 -0.676 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.783 -0.031 -2.038 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.160 -0.023 -2.980 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.417 0.633 -1.976 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.005 0.829 -3.045 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.902 -0.315 -0.089 0.00 0.00 +0.124 A ATOM 32 N LIG 1 3.502 -1.054 0.970 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.222 -1.494 1.030 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.262 -1.213 0.079 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.250 -2.028 0.160 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.644 -0.405 -0.988 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.983 -0.004 -1.091 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 5.121 2.491 -0.798 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.745 1.114 -1.068 0.00 0.00 +0.086 C ATOM 40 N LIG 1 5.223 0.111 -0.111 0.00 0.00 -0.307 N ATOM 41 C LIG 1 6.196 -0.856 0.459 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.702 -0.372 1.818 0.00 0.00 +0.029 C ATOM 43 C LIG 1 7.332 -1.127 -0.564 0.00 0.00 +0.106 C ATOM 44 N LIG 1 8.106 0.053 -0.989 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 8.729 -0.174 -2.290 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.294 1.281 -0.966 0.00 0.00 +0.106 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7