REMARK Name = BDB020649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.414 -0.698 -0.211 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.201 -0.050 0.311 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.165 -0.382 1.739 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.538 0.747 -0.520 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.123 0.846 -1.881 0.00 0.00 -0.317 N ATOM 6 C LIG 1 1.015 0.205 -2.382 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.158 0.499 -3.722 0.00 0.00 +0.047 A ATOM 8 C LIG 1 0.075 1.318 -4.077 0.00 0.00 +0.059 A ATOM 9 CL LIG 1 -0.220 1.935 -5.629 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -0.695 1.504 -2.954 0.00 0.00 +0.111 A ATOM 11 C LIG 1 1.791 -0.583 -1.496 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 2.951 -0.761 1.620 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.807 0.242 1.649 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.351 -1.499 0.632 0.00 0.00 +0.245 C ATOM 15 O LIG 1 2.583 -2.679 0.403 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 4.012 -1.291 2.446 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 9.094 0.711 0.446 0.00 0.00 +0.063 C ATOM 18 C LIG 1 7.808 0.105 0.916 0.00 0.00 +0.016 A ATOM 19 N LIG 1 6.932 0.929 1.577 0.00 0.00 -0.326 N ATOM 20 H LIG 1 7.162 1.904 1.722 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 5.709 0.536 2.057 0.00 0.00 +0.254 A ATOM 22 O LIG 1 4.955 1.331 2.611 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 5.336 -0.904 1.856 0.00 0.00 +0.037 A ATOM 24 C LIG 1 6.208 -1.711 1.208 0.00 0.00 -0.039 A ATOM 25 C LIG 1 5.994 -3.170 0.911 0.00 0.00 +0.044 C ATOM 26 C LIG 1 7.474 -1.179 0.724 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 -1.752 1.536 0.008 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -1.872 3.005 -0.446 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 -3.010 0.753 0.005 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 -3.532 0.414 -1.318 0.00 0.00 +0.086 C ATOM 31 C LIG 1 -4.733 -0.533 -1.227 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -5.868 0.042 -0.356 0.00 0.00 +0.058 C ATOM 33 C LIG 1 -5.259 0.442 1.003 0.00 0.00 +0.034 C ATOM 34 C LIG 1 -4.052 1.365 0.836 0.00 0.00 +0.086 C BRANCH 32 35 ATOM 35 N LIG 1 -7.003 -0.911 -0.200 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 -7.556 -1.337 -1.491 0.00 0.00 +0.104 C ATOM 37 C LIG 1 -8.089 -0.356 0.616 0.00 0.00 +0.104 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 6