REMARK Name = BDB023817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.727 -1.319 1.306 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.372 -1.468 0.108 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.359 -0.501 0.031 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.187 -0.454 -1.161 0.00 0.00 +0.264 A ATOM 5 N LIG 1 3.868 -1.469 -2.044 0.00 0.00 -0.296 N ATOM 6 C LIG 1 4.487 -1.652 -3.328 0.00 0.00 +0.127 C ATOM 7 C LIG 1 4.090 -3.067 -3.713 0.00 0.00 +0.029 C ATOM 8 C LIG 1 2.735 -3.277 -3.042 0.00 0.00 +0.076 C ATOM 9 C LIG 1 2.822 -2.372 -1.848 0.00 0.00 +0.115 A ATOM 10 O LIG 1 5.063 0.381 -1.361 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.296 0.278 1.220 0.00 0.00 +0.014 A ATOM 12 N LIG 1 2.040 -2.411 -0.814 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 2.273 -0.259 1.988 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 4.087 1.418 1.654 0.00 0.00 -0.013 A ATOM 15 C LIG 1 3.461 2.564 2.165 0.00 0.00 +0.025 A ATOM 16 C LIG 1 4.207 3.681 2.585 0.00 0.00 +0.080 A ATOM 17 C LIG 1 5.604 3.637 2.481 0.00 0.00 +0.147 A ATOM 18 C LIG 1 6.229 2.489 1.974 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 7.953 2.420 1.855 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 5.481 1.386 1.567 0.00 0.00 +0.032 A BRANCH 16 21 ATOM 21 C LIG 1 3.434 4.842 3.118 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.210 4.825 3.182 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 4.131 5.936 3.538 0.00 0.00 -0.325 N ATOM 24 H LIG 1 5.144 5.969 3.471 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 3.621 6.741 3.872 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 6.376 4.708 2.871 0.00 0.00 -0.505 OA ATOM 27 H LIG 1 7.309 4.469 2.693 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 0.645 -2.162 1.783 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -0.908 -1.671 -0.030 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.082 -1.849 -0.605 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.713 -1.654 1.342 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -1.538 -1.284 2.174 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 -4.450 -0.735 -0.831 0.00 0.00 +0.127 A ATOM 34 N LIG 1 -4.372 -0.529 -2.159 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 -3.175 -0.696 -2.761 0.00 0.00 +0.235 A ATOM 36 F LIG 1 -3.141 -0.474 -4.087 0.00 0.00 -0.182 F ATOM 37 C LIG 1 -2.013 -1.071 -2.107 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 -0.536 -1.234 -2.985 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 -2.081 -1.285 -0.730 0.00 0.00 +0.060 A ATOM 40 C LIG 1 -3.320 -1.128 -0.103 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 -7.254 -1.802 -1.685 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -6.877 -0.456 -1.063 0.00 0.00 +0.097 C ATOM 43 N LIG 1 -5.686 -0.611 -0.181 0.00 0.00 -0.308 N ATOM 44 C LIG 1 -5.680 0.302 0.992 0.00 0.00 +0.135 C ATOM 45 C LIG 1 -6.461 1.588 0.679 0.00 0.00 +0.179 C ATOM 46 O LIG 1 -7.842 1.353 0.369 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 -8.074 0.068 -0.230 0.00 0.00 +0.182 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7