REMARK Name = BDB029209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.232 0.787 -2.228 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.741 1.624 -1.271 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.774 0.973 -0.633 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.466 1.674 0.433 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.967 2.966 0.654 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.893 3.476 -0.064 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.549 3.737 1.730 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.382 1.177 1.086 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.900 -0.318 -1.221 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.250 2.861 -1.014 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.926 -0.400 -2.205 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.800 -1.418 -0.904 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.054 -1.748 0.435 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.978 -2.753 0.772 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.612 -3.468 -0.241 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -7.324 -3.167 -1.572 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -7.936 -3.863 -2.545 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.436 -2.149 -1.914 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.249 -3.015 2.208 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.363 -4.140 2.675 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.358 -1.905 3.006 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.449 -0.971 2.623 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.655 -2.063 3.962 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.540 -4.434 0.036 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.819 -4.831 -0.810 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -2.135 1.113 -3.124 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.516 1.411 -1.319 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.243 2.035 -0.964 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.778 0.782 -2.528 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.001 0.046 -3.134 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 2.736 0.231 0.134 0.00 0.00 +0.126 A ATOM 32 N LIG 1 2.742 0.864 1.323 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 1.709 1.681 1.609 0.00 0.00 +0.235 A ATOM 34 F LIG 1 1.751 2.308 2.800 0.00 0.00 -0.182 F ATOM 35 C LIG 1 0.632 1.903 0.764 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -0.625 2.980 1.251 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 0.604 1.230 -0.462 0.00 0.00 +0.060 A ATOM 38 C LIG 1 1.678 0.392 -0.769 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 39 N LIG 1 6.808 -0.402 -0.078 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 6.027 -1.527 0.493 0.00 0.00 +0.106 C ATOM 41 C LIG 1 4.580 -1.159 0.937 0.00 0.00 +0.086 C ATOM 42 C LIG 1 3.871 -2.405 1.479 0.00 0.00 +0.029 C ATOM 43 N LIG 1 3.794 -0.627 -0.212 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.618 -0.092 -1.329 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.929 0.544 -0.802 0.00 0.00 +0.103 C BRANCH 39 46 ATOM 46 C LIG 1 7.622 0.279 0.949 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 8.531 1.420 0.430 0.00 0.00 +0.174 C BRANCH 47 49 ATOM 48 C LIG 1 10.341 0.057 -0.320 0.00 0.00 +0.194 C ATOM 49 O LIG 1 9.388 1.056 -0.655 0.00 0.00 -0.382 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10