REMARK Name = BDB011296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.710 0.190 1.281 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.945 -0.488 0.327 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.364 -0.260 0.638 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.688 -0.606 0.055 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.564 0.010 1.098 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.837 0.690 2.104 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.269 1.326 3.051 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.456 0.488 1.773 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.836 0.782 2.197 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.937 -0.343 1.236 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -4.489 -0.823 2.445 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -5.866 -1.100 2.530 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.697 -0.924 1.424 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -6.151 -0.480 0.226 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -7.166 -0.270 -1.147 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -4.787 -0.195 0.128 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 C LIG 1 -3.685 -1.194 3.578 0.00 0.00 +0.101 C ATOM 18 N LIG 1 -3.058 -1.576 4.478 0.00 0.00 -0.191 NA ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.875 -0.041 -1.340 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.769 1.338 -1.601 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.936 1.834 -2.896 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.211 0.959 -3.943 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.414 1.569 -5.538 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.321 -0.409 -3.706 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.154 -0.907 -2.412 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.921 1.180 0.600 0.00 0.00 +0.228 A ATOM 27 C LIG 1 3.168 0.263 1.312 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.910 -0.558 2.134 0.00 0.00 +0.129 A ATOM 29 N LIG 1 5.256 -0.526 2.217 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.876 0.393 1.474 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.269 1.245 0.647 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.252 0.432 1.534 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.611 -0.458 1.848 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.632 0.820 0.683 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.079 3.048 -0.815 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.240 2.065 -0.219 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.386 -1.316 -0.795 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.959 -0.501 -1.952 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.314 -2.462 -0.391 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7