REMARK Name = BDB031745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.800 -2.564 -0.096 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.048 -2.810 1.068 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.752 -2.286 1.153 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.160 -1.549 0.137 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.133 -1.194 0.636 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -1.329 -1.704 1.855 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.892 -1.329 -1.044 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.190 -2.346 2.140 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.119 -2.813 3.036 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.193 -1.845 -1.141 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.687 1.648 0.183 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.521 0.275 0.401 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.317 -0.621 -0.302 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.398 -2.122 -0.332 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.218 -3.071 -0.237 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.516 -2.411 -1.306 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.976 -1.191 -1.769 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.730 -1.109 -2.434 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.917 -3.521 -1.611 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.206 -2.950 0.906 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.285 -0.125 -1.190 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.488 1.219 -1.415 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.671 2.108 -0.715 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.845 2.233 1.569 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.960 2.641 0.784 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.010 -0.472 -0.100 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.721 -0.165 -1.021 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.152 0.253 0.327 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -4.092 0.658 -0.623 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.796 0.381 -2.310 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.222 1.330 -0.158 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.382 1.604 1.154 0.00 0.00 -0.216 NA ATOM 33 C LIG 1 -4.429 1.185 2.000 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -4.630 1.443 3.460 0.00 0.00 +0.088 C ATOM 35 N LIG 1 -3.330 0.514 1.635 0.00 0.00 -0.216 NA BRANCH 31 36 ATOM 36 N LIG 1 -6.238 1.785 -1.040 0.00 0.00 -0.309 N ATOM 37 C LIG 1 -7.035 0.894 -1.856 0.00 0.00 +0.139 C ATOM 38 C LIG 1 -8.110 1.996 -1.864 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -7.428 2.462 -0.568 0.00 0.00 +0.139 C BRANCH 38 40 ATOM 40 O LIG 1 -8.091 2.917 -2.982 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -7.162 3.211 -3.028 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6