REMARK Name = BDB042090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.753 0.952 2.076 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.548 0.905 1.588 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.926 0.916 0.174 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.222 0.125 -0.095 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.349 0.552 0.774 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.913 0.374 2.186 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.642 1.175 2.518 0.00 0.00 +0.123 C ATOM 8 O LIG 1 1.035 0.943 3.271 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.732 -0.361 -1.050 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.217 0.876 -1.411 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.651 1.658 -2.234 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.008 1.084 -0.606 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.873 -0.003 0.260 0.00 0.00 -0.017 A ATOM 14 C LIG 1 2.808 -0.062 1.141 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.879 0.990 1.119 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.043 2.098 0.259 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.122 2.145 -0.627 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.011 -0.950 0.072 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 10.610 -2.856 -1.092 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.588 -2.203 -1.278 0.00 0.00 +0.219 C ATOM 21 N LIG 1 9.362 -1.032 -0.600 0.00 0.00 -0.255 N ATOM 22 H LIG 1 10.052 -0.815 0.107 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.134 -0.442 -0.405 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.946 0.294 0.561 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.066 -0.785 -1.458 0.00 0.00 +0.163 C ATOM 26 C LIG 1 7.136 -2.277 -1.767 0.00 0.00 +0.041 C ATOM 27 C LIG 1 8.529 -2.624 -2.270 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 C LIG 1 -4.581 -0.247 0.491 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.035 -0.171 -0.975 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.136 1.057 -1.655 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -5.568 1.106 -2.982 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.910 -0.071 -3.642 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -6.441 -0.012 -5.277 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -5.826 -1.297 -2.986 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.393 -1.347 -1.658 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.766 0.110 1.401 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.539 -0.915 1.976 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -7.633 -0.612 2.790 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.970 0.718 3.032 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -9.318 1.089 4.035 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -7.223 1.748 2.468 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.129 1.446 1.654 0.00 0.00 +0.007 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5