REMARK Name = BDB005384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 -0.606 0.506 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.154 0.361 0.007 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.058 0.050 0.542 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.449 0.539 0.529 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.074 -0.496 1.401 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -2.139 -1.435 1.921 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.293 -2.312 2.754 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.886 -1.055 1.311 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.398 -1.477 1.287 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.460 -0.498 1.713 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -5.195 -1.671 1.923 0.00 0.00 +0.235 A ATOM 12 N LIG 1 -6.505 -1.733 2.237 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -7.147 -0.548 2.336 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -6.535 0.675 2.114 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -7.423 2.140 2.239 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -5.179 0.700 1.793 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -4.680 -2.897 1.661 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 -5.412 -3.466 1.955 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -3.058 0.600 -0.860 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.221 -0.556 -1.645 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.776 -0.479 -2.924 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.174 0.754 -3.432 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.856 0.852 -5.008 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.024 1.911 -2.671 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.469 1.835 -1.391 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.444 -0.004 0.846 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.451 -0.711 0.203 0.00 0.00 +0.097 A ATOM 28 C LIG 1 2.918 -1.609 -0.725 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.220 -1.751 -1.050 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.118 -0.993 -0.397 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.757 -0.114 0.550 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.468 -1.101 -0.739 0.00 0.00 -0.306 N ATOM 33 C LIG 1 6.816 -2.340 -1.418 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.385 -0.646 0.294 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.152 1.463 2.536 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.057 0.901 1.820 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.395 1.436 -0.948 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.412 2.476 -0.485 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.710 0.915 -2.349 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7