REMARK Name = BDB063523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.002 -0.495 -1.331 0.00 0.00 +0.235 C ATOM 2 C LIG 1 0.297 0.029 -0.677 0.00 0.00 +0.183 C ATOM 3 C LIG 1 1.395 -1.044 -0.772 0.00 0.00 +0.171 C ATOM 4 C LIG 1 0.898 -2.413 -0.287 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.322 -2.791 -1.144 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -1.366 -1.827 -0.957 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.607 -0.629 -0.076 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.671 -0.648 1.268 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.883 -0.243 1.614 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.589 0.040 0.472 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.786 -0.208 -0.620 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.959 0.520 0.473 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.652 0.795 -0.713 0.00 0.00 +0.050 A ATOM 14 C LIG 1 7.970 1.252 -0.669 0.00 0.00 +0.145 A ATOM 15 F LIG 1 8.595 1.502 -1.830 0.00 0.00 -0.204 F ATOM 16 C LIG 1 8.624 1.445 0.543 0.00 0.00 +0.111 A ATOM 17 CL LIG 1 10.250 2.008 0.582 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 7.938 1.175 1.721 0.00 0.00 +0.145 A ATOM 19 F LIG 1 8.531 1.348 2.912 0.00 0.00 -0.204 F ATOM 20 C LIG 1 6.621 0.717 1.695 0.00 0.00 +0.050 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 N LIG 1 -3.043 0.293 -0.002 0.00 0.00 -0.269 N ATOM 22 C LIG 1 -2.197 0.470 -1.116 0.00 0.00 +0.251 C ATOM 23 O LIG 1 -2.367 1.369 -1.950 0.00 0.00 -0.272 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.431 0.728 -0.052 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -5.063 0.992 -1.284 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -6.415 1.391 -1.317 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -7.174 1.524 -0.157 0.00 0.00 +0.078 A ATOM 28 N LIG 1 -8.486 1.925 -0.341 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 -8.714 2.090 -1.625 0.00 0.00 +0.157 A ATOM 30 C LIG 1 -6.560 1.239 1.073 0.00 0.00 +0.031 A ATOM 31 S LIG 1 -7.402 1.775 -2.679 0.00 0.00 -0.075 S ATOM 32 C LIG 1 -5.213 0.841 1.108 0.00 0.00 +0.025 A ENDBRANCH 21 24 BRANCH 21 34 ATOM 33 C LIG 1 -2.018 0.903 2.190 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -2.519 -0.214 1.278 0.00 0.00 +0.110 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 2 35 ATOM 35 O LIG 1 0.778 1.173 -1.413 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 0.615 2.401 -0.711 0.00 0.00 +0.194 C ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 0.501 -2.367 1.094 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 1.284 -2.082 1.614 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -0.870 -4.174 -0.779 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 0.082 -5.181 -1.109 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -0.301 -6.028 -0.819 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 9