REMARK Name = BDB011344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.498 0.070 -0.613 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.558 -0.464 0.273 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.670 -0.279 -0.294 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.082 -0.567 0.056 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.770 -0.067 -1.181 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.831 0.455 -2.124 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.018 0.935 -3.230 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.538 0.295 -1.519 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.815 0.527 -1.744 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.145 -0.173 -1.409 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.777 0.459 -2.419 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.147 0.374 -2.629 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.719 1.119 -3.741 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.991 -0.366 -1.799 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.209 -0.433 -1.945 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.298 -1.097 -0.694 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.241 -2.091 0.351 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.970 -0.996 -0.537 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.540 0.073 1.367 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.641 1.464 1.611 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -2.305 2.517 0.588 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.072 1.913 2.877 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -3.392 1.014 3.890 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.909 1.597 5.423 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.291 -0.350 3.668 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.867 -0.814 2.422 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.841 -0.810 -0.855 0.00 0.00 +0.228 A ATOM 28 C LIG 1 2.940 0.131 -0.396 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.527 1.194 0.246 0.00 0.00 +0.129 A ATOM 30 N LIG 1 4.854 1.309 0.462 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.654 0.333 -0.001 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.174 -0.733 -0.662 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.027 0.415 0.239 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.844 -0.380 -0.663 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.505 1.754 0.548 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.328 -2.811 -1.984 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.329 -1.905 -1.531 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.779 -1.101 1.572 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.114 -0.090 2.667 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.771 -2.264 1.546 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6