REMARK Name = BDB011403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.262 0.820 0.480 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.298 0.055 -0.195 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.106 0.272 0.432 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.313 -0.177 0.304 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.883 0.472 1.529 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -0.937 1.262 2.222 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.063 1.937 3.229 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.297 1.090 1.506 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.635 1.468 1.544 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.258 0.344 1.914 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -4.081 -0.745 1.563 0.00 0.00 +0.237 A ATOM 12 N LIG 1 -5.394 -0.848 1.895 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -5.930 0.160 2.617 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -5.212 1.264 3.030 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -5.965 2.508 3.943 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -3.868 1.353 2.678 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -3.512 -1.824 0.918 0.00 0.00 -0.478 OA ATOM 18 C LIG 1 -4.422 -2.889 0.658 0.00 0.00 +0.279 C ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.985 0.324 -0.968 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.579 -0.588 -1.857 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.209 -0.145 -3.024 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.252 1.216 -3.314 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.024 1.759 -4.752 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.674 2.138 -2.447 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.046 1.695 -1.280 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.607 -0.097 0.348 0.00 0.00 +0.228 A ATOM 27 C LIG 1 3.676 0.901 0.116 0.00 0.00 +0.078 A ATOM 28 C LIG 1 4.197 2.029 -0.479 0.00 0.00 +0.129 A ATOM 29 N LIG 1 5.491 2.167 -0.834 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.296 1.139 -0.558 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.909 -0.008 0.003 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.620 1.255 -0.924 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.026 0.344 -1.075 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.716 1.940 -1.660 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 5.201 -2.160 1.299 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.154 -1.268 0.933 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.568 -0.799 -1.354 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.223 -0.104 -2.670 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.943 -2.190 -1.254 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7