REMARK Name = BDB029153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.427 -1.180 -2.034 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.590 -2.227 -1.170 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.754 -2.019 -0.462 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.130 -3.002 0.534 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.227 -4.069 0.619 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.087 -4.135 -0.170 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.508 -5.110 1.583 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.136 -2.906 1.231 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.324 -0.795 -0.909 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.720 -3.258 -1.058 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.473 -0.302 -1.886 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.542 -0.110 -0.511 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.520 1.258 -0.213 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.698 1.922 0.166 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.901 1.220 0.249 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.922 -0.144 -0.055 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -10.398 -1.035 0.038 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.753 -0.807 -0.434 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.633 3.374 0.441 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.366 4.183 -0.109 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.675 3.766 1.336 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.702 4.737 1.621 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.217 3.105 1.949 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -10.042 1.856 0.662 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -10.782 1.226 0.590 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -2.334 -1.039 -2.980 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.461 -1.266 -1.446 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.900 -2.175 -1.278 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.105 -0.425 -2.339 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.742 0.706 -2.653 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.529 0.426 0.058 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.031 -0.558 0.829 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.377 -1.741 0.854 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.229 -2.009 0.127 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.507 -3.570 0.246 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.710 -1.001 -0.690 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.378 0.225 -0.714 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 6.157 2.154 -0.177 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 5.461 1.606 1.011 0.00 0.00 +0.107 C ATOM 40 C LIG 1 4.004 2.118 1.134 0.00 0.00 +0.086 C ATOM 41 C LIG 1 3.388 1.842 2.506 0.00 0.00 +0.029 C ATOM 42 N LIG 1 3.179 1.671 -0.023 0.00 0.00 -0.310 N ATOM 43 C LIG 1 3.897 1.749 -1.325 0.00 0.00 +0.122 C ATOM 44 C LIG 1 5.220 2.549 -1.246 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 6.994 0.003 -1.217 0.00 0.00 +0.024 C ATOM 46 C LIG 1 7.323 1.382 -0.634 0.00 0.00 +0.057 C BRANCH 46 47 ATOM 47 C LIG 1 8.358 1.390 0.474 0.00 0.00 +0.006 C ATOM 48 C LIG 1 8.538 0.258 1.459 0.00 0.00 +0.005 C ATOM 49 C LIG 1 9.604 0.535 0.434 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9