REMARK Name = BDB029107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.849 -1.601 -1.788 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.507 -2.071 -0.685 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.574 -1.235 -0.435 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.446 -1.552 0.676 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.042 -2.696 1.378 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.925 -3.432 1.008 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.839 -3.098 2.516 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.439 -0.892 0.963 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.554 -0.202 -1.410 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.132 -3.171 0.009 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.473 -0.463 -2.239 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.421 0.948 -1.588 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.659 1.823 -0.522 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.482 2.946 -0.691 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.107 3.172 -1.926 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.858 2.303 -2.994 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.584 2.549 -4.542 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.017 1.200 -2.829 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.638 3.859 0.471 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.509 3.479 1.626 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.898 5.176 0.191 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.816 5.793 0.992 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.585 5.565 -0.694 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.978 4.216 -2.120 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.298 4.521 -1.248 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.694 -2.231 -2.400 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.227 -2.315 -0.461 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.019 -2.828 -0.066 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.397 -1.807 -1.740 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.406 -1.103 -2.348 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.110 -1.284 0.932 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.036 -1.833 2.165 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.924 -2.519 2.514 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.835 -2.700 1.684 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.517 -3.602 2.255 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.884 -2.141 0.407 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.039 -1.436 0.043 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 6.271 -1.291 1.862 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.190 -0.223 1.685 0.00 0.00 +0.086 C ATOM 40 N LIG 1 4.274 -0.612 0.590 0.00 0.00 -0.310 N ATOM 41 C LIG 1 4.402 0.114 -0.681 0.00 0.00 +0.122 C ATOM 42 C LIG 1 5.860 0.561 -0.925 0.00 0.00 +0.104 C ATOM 43 N LIG 1 6.402 1.467 0.110 0.00 0.00 -0.292 NA ATOM 44 C LIG 1 5.790 1.193 1.430 0.00 0.00 +0.107 C BRANCH 43 45 ATOM 45 C LIG 1 7.872 1.342 0.173 0.00 0.00 +0.108 C ATOM 46 C LIG 1 8.537 1.945 -1.079 0.00 0.00 +0.181 C ATOM 47 O LIG 1 9.401 2.772 -0.250 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 8.499 2.563 0.873 0.00 0.00 +0.181 C ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8