REMARK Name = BDB052162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 0.004 1.678 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.052 0.030 2.555 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -2.009 1.033 2.325 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -1.162 -0.808 3.455 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -3.267 1.108 3.069 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.008 -0.086 3.605 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.360 0.887 4.553 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -1.879 2.033 1.246 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -2.339 1.567 -0.123 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -2.182 2.400 -1.244 0.00 0.00 +0.046 A ATOM 11 CL LIG 1 -1.465 3.968 -1.114 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -2.603 1.987 -2.511 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -3.191 0.735 -2.683 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -3.360 -0.117 -1.589 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -2.938 0.308 -0.320 0.00 0.00 +0.010 A BRANCH 14 16 ATOM 16 C LIG 1 -4.005 -1.471 -1.766 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 -5.537 -1.428 -1.835 0.00 0.00 +0.020 C BRANCH 17 18 ATOM 18 C LIG 1 -6.183 -1.042 -0.496 0.00 0.00 +0.084 C BRANCH 18 19 ATOM 19 N LIG 1 -7.655 -1.004 -0.556 0.00 0.00 -0.308 NA ATOM 20 C LIG 1 -8.186 -0.362 0.651 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -8.238 -2.340 -0.694 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 0.570 -1.454 1.342 0.00 0.00 +0.049 C BRANCH 22 26 ATOM 23 C LIG 1 3.280 -1.661 -2.028 0.00 0.00 -0.047 A ATOM 24 C LIG 1 3.765 -1.748 -0.717 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.890 -1.690 0.370 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.514 -1.551 0.166 0.00 0.00 -0.047 A ATOM 27 C LIG 1 1.025 -1.473 -1.145 0.00 0.00 +0.004 A ATOM 28 C LIG 1 1.901 -1.530 -2.231 0.00 0.00 +0.004 A BRANCH 23 29 ATOM 29 C LIG 1 4.231 -1.693 -3.200 0.00 0.00 +0.038 C BRANCH 29 30 ATOM 30 C LIG 1 4.327 -0.359 -3.949 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 4.888 0.791 -3.108 0.00 0.00 +0.229 C BRANCH 31 32 ATOM 32 O LIG 1 6.285 0.582 -2.868 0.00 0.00 -0.489 OA BRANCH 32 38 ATOM 33 C LIG 1 8.195 1.748 2.380 0.00 0.00 +0.044 C ATOM 34 C LIG 1 7.668 1.459 1.005 0.00 0.00 -0.047 A ATOM 35 C LIG 1 7.909 0.224 0.400 0.00 0.00 +0.027 A ATOM 36 C LIG 1 7.444 -0.036 -0.895 0.00 0.00 +0.084 A ATOM 37 CL LIG 1 7.825 -1.578 -1.581 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 6.709 0.925 -1.607 0.00 0.00 +0.157 A ATOM 39 C LIG 1 6.530 2.189 -1.024 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 5.815 3.526 -1.858 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 6.998 2.445 0.274 0.00 0.00 +0.027 A ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 1.324 0.803 2.372 0.00 0.00 +0.090 C BRANCH 42 43 ATOM 43 N LIG 1 1.929 0.132 3.522 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 1.195 -0.192 4.159 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 2.498 0.792 4.050 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17