REMARK Name = BDB029079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.788 1.544 -5.122 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -1.519 1.109 -3.873 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -2.470 1.987 -3.337 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -2.739 3.283 -3.941 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -3.253 1.645 -2.220 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -4.129 2.364 -1.748 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -2.939 0.342 -1.680 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.453 -0.426 -0.602 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -2.754 -1.621 -0.600 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.849 -1.591 -1.632 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -1.958 -0.398 -2.295 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.217 -0.059 -3.374 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.480 -0.112 0.370 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.606 -0.904 0.540 0.00 0.00 +0.178 A ATOM 15 O LIG 1 -5.909 -2.044 -0.146 0.00 0.00 -0.452 OA ATOM 16 C LIG 1 -7.166 -2.409 0.452 0.00 0.00 +0.467 C ATOM 17 O LIG 1 -7.595 -1.498 1.478 0.00 0.00 -0.449 OA ATOM 18 C LIG 1 -6.578 -0.590 1.466 0.00 0.00 +0.209 A ATOM 19 C LIG 1 -6.480 0.527 2.276 0.00 0.00 +0.175 A ATOM 20 C LIG 1 -5.363 1.359 2.116 0.00 0.00 +0.082 A ATOM 21 C LIG 1 -4.363 1.030 1.175 0.00 0.00 +0.029 A BRANCH 20 22 ATOM 22 C LIG 1 -5.172 2.594 2.913 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.063 2.998 3.232 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.306 3.278 3.262 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.132 4.200 3.648 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.130 3.198 2.673 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.462 0.750 3.201 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.142 1.413 3.843 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 8 13 BRANCH 10 29 ATOM 29 C LIG 1 -0.925 -2.657 -1.969 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.408 -2.469 -1.272 0.00 0.00 +0.237 C ATOM 31 N LIG 1 1.155 -1.417 -1.778 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.731 -0.880 -2.538 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 0.750 -3.226 -0.367 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.414 -0.947 -1.320 0.00 0.00 +0.060 A ATOM 35 C LIG 1 3.022 0.118 -1.986 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 2.304 0.858 -3.371 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 4.244 0.572 -1.513 0.00 0.00 +0.235 A ATOM 38 F LIG 1 4.855 1.590 -2.143 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.886 0.059 -0.443 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.306 -0.960 0.213 0.00 0.00 +0.126 A ATOM 41 C LIG 1 3.079 -1.487 -0.216 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 4.916 -1.517 1.351 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.357 -1.246 1.585 0.00 0.00 +0.086 C ATOM 44 C LIG 1 7.259 -1.497 0.377 0.00 0.00 +0.029 C ATOM 45 C LIG 1 6.595 0.138 2.252 0.00 0.00 +0.106 C ATOM 46 N LIG 1 5.694 0.443 3.392 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 6.421 0.985 4.532 0.00 0.00 +0.105 C ATOM 48 C LIG 1 4.873 -0.722 3.764 0.00 0.00 +0.103 C ATOM 49 C LIG 1 4.074 -1.288 2.562 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7