REMARK Name = BDB029075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.192 -1.822 -1.298 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.450 -2.063 0.023 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.624 -1.425 0.359 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.091 -1.542 1.728 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.258 -2.331 2.529 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.087 -2.897 2.040 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.631 -2.519 3.914 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.103 -0.982 2.145 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.115 -0.776 -0.812 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.643 -2.792 0.825 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.195 -1.038 -1.816 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.310 0.028 -1.025 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.112 -0.127 -2.163 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.795 -1.032 -3.104 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -8.256 0.646 -2.337 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -8.996 0.481 -3.445 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.637 1.577 -1.373 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.865 1.727 -0.214 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.686 0.979 -0.066 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.301 2.668 0.847 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.091 3.569 0.587 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.844 2.461 2.117 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.265 3.028 2.843 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.451 1.572 2.408 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.774 2.308 -1.603 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.849 3.001 -0.908 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.031 -2.304 -2.032 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.754 -0.500 -0.927 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.666 -0.191 -0.603 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.696 -1.685 -1.637 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.346 -2.229 -2.005 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.675 0.887 -0.285 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.366 1.927 0.525 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.070 2.147 0.842 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.024 1.370 0.386 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.591 1.737 0.871 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.320 0.297 -0.456 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.657 0.074 -0.797 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 4.741 -0.968 -2.299 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.514 -0.699 -0.809 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.012 0.684 -0.626 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.962 1.642 -0.028 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.409 1.381 -0.505 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.919 0.006 -0.299 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 5.816 -0.926 0.015 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 7.966 -0.075 0.721 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 9.248 0.502 0.195 0.00 0.00 +0.003 C ATOM 48 C LIG 1 9.741 1.860 0.632 0.00 0.00 +0.005 C ATOM 49 C LIG 1 10.441 0.621 1.113 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9