REMARK Name = BDB023835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.587 -0.115 1.593 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.036 -1.192 0.879 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.120 -0.779 0.124 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.796 -1.762 -0.706 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.191 -3.004 -0.622 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -2.661 -4.185 -1.294 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -1.480 -5.137 -1.205 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -0.779 -4.746 0.093 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.099 -3.284 0.200 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -3.784 -1.525 -1.391 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.331 0.603 0.385 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -0.475 -2.428 0.950 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.361 0.982 1.301 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.315 1.532 -0.143 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -4.031 2.375 0.719 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.973 3.286 0.215 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -5.224 3.331 -1.161 0.00 0.00 +0.164 A ATOM 18 C LIG 1 -4.501 2.499 -2.014 0.00 0.00 +0.166 A ATOM 19 F LIG 1 -4.716 2.542 -3.337 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -3.553 1.607 -1.518 0.00 0.00 +0.050 A BRANCH 16 21 ATOM 21 C LIG 1 -5.661 4.169 1.188 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.822 3.848 2.357 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.083 5.389 0.726 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -6.381 6.030 1.454 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -5.604 5.814 -0.062 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -6.172 4.147 -1.720 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.809 4.403 -1.026 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 0.523 -0.139 2.530 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 2.231 -0.829 0.934 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.535 -1.546 0.712 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 1.848 0.141 1.848 0.00 0.00 +0.237 C ATOM 32 O LIG 1 2.493 1.147 2.136 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 5.663 -0.083 -0.391 0.00 0.00 +0.126 A ATOM 34 N LIG 1 5.763 -0.996 -1.377 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 4.716 -1.820 -1.594 0.00 0.00 +0.235 A ATOM 36 F LIG 1 4.856 -2.708 -2.593 0.00 0.00 -0.182 F ATOM 37 C LIG 1 3.538 -1.799 -0.867 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 2.261 -2.893 -1.256 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 3.423 -0.865 0.163 0.00 0.00 +0.060 A ATOM 40 C LIG 1 4.508 -0.015 0.400 0.00 0.00 +0.068 A BRANCH 33 42 ATOM 41 C LIG 1 6.403 2.188 -0.037 0.00 0.00 +0.130 C ATOM 42 N LIG 1 6.752 0.769 -0.129 0.00 0.00 -0.321 N ATOM 43 C LIG 1 7.928 0.489 -0.954 0.00 0.00 +0.130 C ENDBRANCH 33 42 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7