REMARK Name = BDB064339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.830 0.330 -1.279 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.130 -0.564 -0.564 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.661 -1.203 0.619 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.104 -0.627 0.390 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.953 -0.505 1.626 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -4.125 -1.243 1.463 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -5.082 -1.288 2.461 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.854 -0.559 3.628 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.677 0.183 3.799 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -6.027 -0.586 4.889 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -4.150 -2.012 0.283 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -5.050 -1.964 -0.188 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.710 0.208 2.793 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.998 -1.541 -0.514 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.812 0.766 -0.269 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.454 -2.705 0.869 0.00 0.00 -0.005 A ATOM 17 C LIG 1 0.632 -3.436 0.355 0.00 0.00 +0.145 A ATOM 18 F LIG 1 1.553 -2.834 -0.412 0.00 0.00 -0.204 F ATOM 19 C LIG 1 0.819 -4.795 0.643 0.00 0.00 +0.076 A ATOM 20 CL LIG 1 2.169 -5.646 -0.011 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 -0.070 -5.467 1.472 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -1.133 -4.766 2.027 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.309 -3.405 1.741 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.350 0.201 0.025 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.558 -0.361 -0.338 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.535 -1.254 -0.829 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.213 1.187 0.746 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.863 0.082 -0.041 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.924 -0.751 -0.461 0.00 0.00 +0.142 A ATOM 30 C LIG 1 6.245 -0.376 -0.207 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.510 0.819 0.471 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.463 1.656 0.869 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.141 1.284 0.615 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 4.543 -1.901 -1.113 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 5.571 -2.809 -1.491 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.922 1.186 0.717 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.805 1.005 -0.102 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.131 1.692 1.949 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.368 1.630 2.555 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 40 ATOM 40 C LIG 1 -0.234 1.365 -2.122 0.00 0.00 +0.085 C BRANCH 40 42 ATOM 41 C LIG 1 1.159 1.884 -4.163 0.00 0.00 +0.005 C ATOM 42 C LIG 1 0.626 0.784 -3.256 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 BRANCH 15 43 ATOM 43 C LIG 1 -3.063 1.493 -0.846 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.265 2.993 -0.463 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.076 3.883 -0.849 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.513 3.509 -1.213 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.523 3.145 1.046 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 10