REMARK Name = BDB005749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.379 0.917 -0.668 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.893 0.040 0.286 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.889 -1.230 -0.266 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.248 -1.008 -1.593 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.281 -2.058 -2.510 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.939 -3.302 -2.013 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.605 -3.531 -0.721 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.588 -2.518 0.185 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.536 0.309 -1.819 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.918 -4.501 -2.886 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.438 -4.480 -4.125 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -1.917 -3.753 -4.623 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.278 -5.712 -4.633 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.651 -6.075 -5.737 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.636 -6.488 -3.706 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.422 -5.652 -2.566 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.261 -2.894 1.550 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.016 -3.356 1.895 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.296 -3.698 3.214 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.864 -4.229 3.663 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.286 -3.582 4.156 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.967 -3.160 3.865 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.213 -2.849 2.569 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -1.593 2.230 -0.395 0.00 0.00 -0.299 N BRANCH 24 26 ATOM 25 C LIG 1 -4.068 2.590 -0.437 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -2.790 2.577 0.388 0.00 0.00 +0.104 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 -1.125 3.237 -1.367 0.00 0.00 +0.136 C BRANCH 27 28 ATOM 28 C LIG 1 -1.603 3.053 -2.814 0.00 0.00 +0.178 C BRANCH 28 29 ATOM 29 O LIG 1 -1.442 4.294 -3.516 0.00 0.00 -0.381 OA ATOM 30 C LIG 1 -1.857 4.178 -4.871 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 -0.357 0.429 1.581 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.181 0.398 1.655 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.631 0.504 3.120 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.153 0.503 3.248 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.789 1.620 2.413 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.312 1.571 2.516 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.342 1.526 0.949 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.819 1.519 0.818 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9