REMARK Name = BDB064322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 -0.714 1.050 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.484 0.436 0.188 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.008 0.126 0.164 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.753 0.847 -0.928 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.481 1.897 -0.354 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.195 2.783 -1.139 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.220 2.564 -2.516 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.525 1.490 -3.094 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.110 3.636 -3.529 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.290 2.004 1.046 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.146 2.274 1.525 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.777 0.622 -2.296 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.784 0.661 1.400 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.969 -1.416 0.039 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.934 -1.810 1.012 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.460 -2.662 0.691 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.016 1.886 0.361 0.00 0.00 -0.022 A ATOM 18 C LIG 1 0.303 2.567 1.556 0.00 0.00 +0.063 A ATOM 19 CL LIG 1 0.226 1.796 3.105 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 0.721 3.918 1.515 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 1.162 4.808 2.938 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 0.818 4.605 0.304 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.505 3.956 -0.879 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.098 2.623 -0.846 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.463 -0.334 0.787 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.255 0.467 1.378 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.433 -1.203 0.488 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.517 -2.243 -0.161 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.649 0.649 0.854 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.817 -0.402 0.404 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.354 -1.432 -0.371 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.709 -1.418 -0.708 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.522 -0.365 -0.284 0.00 0.00 +0.062 A ATOM 34 C LIG 1 6.002 0.666 0.508 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.831 2.608 2.215 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.018 1.605 1.617 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.950 -0.377 -0.665 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.657 -1.364 -0.582 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.366 0.815 -1.145 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.649 1.452 -1.325 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -3.304 -2.146 0.288 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -3.465 -3.577 -0.304 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.443 -3.537 -1.843 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.383 -4.549 0.188 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.840 -4.119 0.142 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8