REMARK Name = BDB004465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.471 0.344 -1.206 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.442 -0.481 -0.400 0.00 0.00 +0.193 C ATOM 3 C LIG 1 -0.636 -1.689 -1.298 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.018 -1.484 -2.511 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.006 -2.398 -3.552 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.714 -3.575 -3.363 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -1.396 -3.801 -2.156 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -1.365 -2.855 -1.121 0.00 0.00 +0.050 A ATOM 9 CL LIG 1 -2.250 -3.181 0.317 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.706 -0.197 -2.455 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.387 0.251 -3.358 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.113 -0.856 0.977 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.268 -1.661 1.090 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.790 -2.010 2.339 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.165 -1.560 3.497 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.814 -1.973 5.035 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.021 -0.773 3.417 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.501 -0.425 2.166 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 1 19 ATOM 19 C LIG 1 1.201 1.512 -0.730 0.00 0.00 +0.146 C BRANCH 19 23 ATOM 20 C LIG 1 5.016 0.636 1.117 0.00 0.00 +0.052 A ATOM 21 C LIG 1 3.970 1.164 1.878 0.00 0.00 +0.019 A ATOM 22 C LIG 1 2.742 1.452 1.276 0.00 0.00 +0.006 A ATOM 23 C LIG 1 2.538 1.206 -0.090 0.00 0.00 -0.030 A ATOM 24 C LIG 1 3.600 0.691 -0.847 0.00 0.00 +0.006 A ATOM 25 C LIG 1 4.830 0.404 -0.248 0.00 0.00 +0.019 A BRANCH 20 27 ATOM 26 N LIG 1 7.295 0.091 2.231 0.00 0.00 -0.191 NA ATOM 27 C LIG 1 6.275 0.336 1.733 0.00 0.00 +0.099 C ENDBRANCH 20 27 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 O LIG 1 -1.774 0.044 -0.364 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.970 1.446 -0.346 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -3.459 1.708 -0.242 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -4.036 2.904 -0.977 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -4.294 1.518 -1.494 0.00 0.00 +0.012 C BRANCH 30 33 ATOM 33 C LIG 1 -4.070 1.325 1.081 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 -3.570 2.192 2.092 0.00 0.00 -0.394 OA ATOM 35 H LIG 1 -3.929 3.074 1.899 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9