REMARK Name = BDB062666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.948 -1.687 -0.524 0.00 0.00 +0.149 C ATOM 2 C LIG 1 1.439 -0.883 0.690 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.028 -0.493 0.257 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.465 -1.791 -0.548 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.774 -2.462 -0.995 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.805 -2.470 -2.023 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.606 -1.612 2.028 0.00 0.00 -0.005 A ATOM 8 C LIG 1 1.796 -0.857 3.198 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.824 0.482 3.112 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.958 -1.464 4.445 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 2.181 -0.511 5.862 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.941 -2.851 4.551 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.766 -3.623 3.405 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.605 -3.010 2.157 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.072 0.817 -0.617 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.600 2.002 -0.057 0.00 0.00 +0.129 A ATOM 17 F LIG 1 1.001 2.021 1.221 0.00 0.00 -0.205 F ATOM 18 C LIG 1 0.751 3.182 -0.782 0.00 0.00 +0.058 A ATOM 19 C LIG 1 0.364 3.214 -2.111 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 0.570 4.651 -3.030 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -0.183 2.082 -2.701 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.332 0.899 -1.962 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.453 0.090 -1.327 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.808 0.068 -0.375 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.494 -0.827 -1.701 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.089 -1.013 -2.849 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.909 1.998 -1.433 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.996 1.145 -2.092 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.650 1.399 -3.420 0.00 0.00 +0.028 A ATOM 30 C LIG 1 4.207 2.488 -4.095 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.113 3.332 -3.446 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.467 3.085 -2.113 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.996 2.563 0.618 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.172 1.669 -0.122 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.675 4.474 -4.209 0.00 0.00 +0.337 C ATOM 36 O LIG 1 5.444 4.738 -5.374 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 6.502 5.237 -3.472 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.783 5.940 -4.096 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -0.980 -0.169 1.457 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.335 0.209 1.024 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -2.294 1.069 0.476 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.212 0.438 2.171 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -4.597 0.816 1.704 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -5.060 2.135 1.823 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -6.342 2.483 1.375 0.00 0.00 +0.059 A ATOM 46 C LIG 1 -7.166 1.509 0.800 0.00 0.00 +0.015 A ATOM 47 C LIG 1 -6.710 0.197 0.671 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.433 -0.146 1.118 0.00 0.00 +0.005 A BRANCH 45 49 ATOM 49 C LIG 1 -6.778 3.892 1.528 0.00 0.00 +0.337 C ATOM 50 O LIG 1 -6.121 4.793 2.017 0.00 0.00 -0.245 OA BRANCH 49 51 ATOM 51 O LIG 1 -8.021 4.110 1.062 0.00 0.00 -0.477 OA ATOM 52 H LIG 1 -8.167 5.065 1.226 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 45 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 53 ATOM 53 C LIG 1 -1.366 -2.816 0.198 0.00 0.00 +0.025 C BRANCH 53 54 ATOM 54 C LIG 1 -1.855 -4.091 -0.564 0.00 0.00 -0.036 C ATOM 55 C LIG 1 -2.959 -4.748 0.296 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -2.458 -3.738 -1.932 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -0.739 -5.133 -0.750 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 15