REMARK Name = BDB052765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.723 2.058 -3.016 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.456 2.801 -2.514 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.479 3.208 -3.672 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.432 2.248 -4.860 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.910 1.941 -5.355 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.034 2.328 -6.292 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.993 2.403 -4.485 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.280 2.005 -1.438 0.00 0.00 -0.043 A ATOM 9 C LIG 1 0.762 0.708 -1.665 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.437 0.002 -0.663 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.655 0.585 0.583 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.176 1.873 0.820 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.495 2.578 -0.177 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 2.291 -0.002 1.642 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.030 -1.195 1.358 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.853 -1.587 2.587 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 4.898 -0.619 2.797 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 6.138 -1.202 2.894 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.046 -1.047 1.837 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.622 -0.194 0.395 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.330 -1.600 1.916 0.00 0.00 +0.027 A ATOM 22 C LIG 1 8.735 -2.295 3.063 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.104 -2.909 3.126 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.832 -2.438 4.126 0.00 0.00 +0.027 A ATOM 25 C LIG 1 6.547 -1.883 4.049 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.512 -2.059 5.424 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.976 1.477 -2.036 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.969 2.443 -2.208 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -3.075 3.598 -1.786 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.190 1.734 -1.258 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.975 3.013 -1.346 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.257 2.656 -0.072 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.844 0.081 -2.501 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -2.164 -1.326 0.676 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -2.713 -0.433 -0.260 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.238 -0.877 -1.489 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -3.175 -2.254 -1.765 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.758 -2.909 -3.257 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -2.631 -3.150 -0.839 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -2.129 -2.689 0.377 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -1.646 -0.810 1.998 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 -2.751 -0.509 3.018 0.00 0.00 +0.109 C BRANCH 42 45 ATOM 43 C LIG 1 -5.409 -1.735 2.244 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -4.422 -2.410 3.156 0.00 0.00 +0.210 C ATOM 45 N LIG 1 -3.337 -1.711 3.593 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -2.746 -2.267 4.200 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -4.577 -3.571 3.532 0.00 0.00 -0.276 OA ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13