REMARK Name = BDB029040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.946 -0.984 2.068 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.343 -2.056 1.319 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.514 -1.722 0.675 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.115 -2.708 -0.200 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.379 -3.897 -0.274 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.202 -4.081 0.439 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.886 -4.949 -1.128 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.162 -2.516 -0.810 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.843 -0.387 1.040 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.651 -3.213 1.233 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.850 0.040 1.909 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.958 0.455 0.646 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.732 1.755 0.175 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.809 2.565 -0.214 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.117 2.084 -0.130 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.339 0.785 0.337 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.947 0.169 0.462 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.270 -0.025 0.724 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.521 3.915 -0.744 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.900 4.285 -1.845 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.773 4.722 0.070 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.692 5.686 -0.228 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.675 4.525 1.056 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.170 2.892 -0.466 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.981 2.351 -0.452 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.734 -0.925 2.872 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.546 -0.414 0.765 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.481 -0.293 0.384 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.433 -0.779 2.093 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.636 -0.924 2.690 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.812 -0.169 -0.897 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.437 0.221 -2.138 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.122 0.397 -2.400 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.121 0.199 -1.471 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.527 0.456 -1.918 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.485 -0.208 -0.187 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.842 -0.401 0.085 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 7.074 0.234 -0.253 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 6.003 0.811 0.579 0.00 0.00 +0.107 C ATOM 40 C LIG 1 4.724 -0.075 0.691 0.00 0.00 +0.086 C ATOM 41 C LIG 1 5.015 -1.385 1.430 0.00 0.00 +0.029 C ATOM 42 N LIG 1 4.168 -0.377 -0.649 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.060 -0.114 -1.794 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.533 -0.437 -1.455 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 8.948 1.510 0.754 0.00 0.00 +0.024 C ATOM 46 C LIG 1 8.213 1.122 -0.535 0.00 0.00 +0.051 C ATOM 47 C LIG 1 7.867 2.383 -1.338 0.00 0.00 +0.024 C ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8