REMARK Name = BDB011335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.077 -0.979 0.034 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.092 -0.184 -0.576 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.116 -0.739 -0.267 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.556 -0.484 -0.538 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.166 -1.703 0.108 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.180 -2.511 0.739 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.292 -3.557 1.355 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.077 -1.874 0.463 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.442 -2.040 0.676 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.529 -2.005 0.033 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.117 -3.029 0.896 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.419 -3.354 0.843 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.099 -4.547 1.879 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.317 -2.657 -0.122 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.513 -2.898 -0.241 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.703 -1.696 -0.892 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.311 -1.217 -1.547 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.369 -1.381 -0.820 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.072 0.809 0.076 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.976 1.057 1.458 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.461 2.246 2.007 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.049 3.200 1.183 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.644 4.666 1.857 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.158 2.975 -0.187 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.672 1.787 -0.739 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.194 0.222 0.694 0.00 0.00 +0.228 A ATOM 27 C LIG 1 3.516 -0.734 -0.043 0.00 0.00 +0.078 A ATOM 28 C LIG 1 4.324 -1.482 -0.872 0.00 0.00 +0.129 A ATOM 29 N LIG 1 5.656 -1.302 -0.994 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.199 -0.350 -0.232 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.522 0.443 0.600 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.556 -0.143 -0.349 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.886 -0.487 -1.239 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.794 0.803 -0.092 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.242 1.855 2.381 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.450 1.005 1.559 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.366 0.970 -1.436 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.646 0.899 -2.784 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.123 2.303 -0.734 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6