REMARK Name = BDB010542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.111 0.739 -0.977 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.035 1.932 -0.289 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.364 2.257 -0.047 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.774 3.340 0.632 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.753 4.086 1.073 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.562 3.875 0.884 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.217 1.359 -0.604 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.955 2.791 0.178 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.453 0.436 -1.136 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.141 5.285 1.851 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.443 5.541 2.058 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.230 5.000 1.738 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.508 6.667 2.779 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.528 7.215 3.164 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.228 7.106 3.016 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.354 6.162 2.384 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.383 2.662 -0.039 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.970 2.934 -1.283 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.347 2.805 -1.442 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.079 3.108 -2.964 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.107 2.418 -0.350 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.585 2.162 0.872 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.244 2.312 1.002 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 1.860 -0.676 -1.814 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.930 -1.510 -1.154 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.333 -1.069 -1.642 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.526 -1.288 -3.056 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.296 -1.298 -3.796 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.241 -0.340 -3.225 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 2.782 -1.668 0.355 0.00 0.00 -0.025 A ATOM 31 C LIG 1 3.410 -0.804 1.267 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.260 -0.980 2.644 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.484 -2.027 3.134 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.856 -2.897 2.248 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.000 -2.716 0.870 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -0.977 -0.073 -1.491 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.388 -4.533 1.447 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.100 -3.224 0.715 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.647 -3.496 -0.724 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.311 -2.202 -1.461 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.251 -1.374 -0.715 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.701 -1.111 0.729 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.046 -2.404 1.467 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6