REMARK Name = BDB057249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.515 1.716 0.137 0.00 0.00 +0.126 A ATOM 2 C LIG 1 0.323 0.553 0.904 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.324 -0.450 0.889 0.00 0.00 +0.018 A ATOM 4 C LIG 1 2.485 -0.327 0.117 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.654 0.840 -0.630 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.688 1.851 -0.613 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.511 -1.361 0.074 0.00 0.00 +0.089 A ATOM 8 N LIG 1 4.693 -1.212 -0.648 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 5.338 -2.330 -0.446 0.00 0.00 +0.110 A ATOM 10 C LIG 1 6.626 -2.921 -0.850 0.00 0.00 +0.076 C ATOM 11 C LIG 1 6.749 -4.104 0.145 0.00 0.00 +0.029 C ATOM 12 C LIG 1 5.314 -4.422 0.608 0.00 0.00 +0.123 C ATOM 13 N LIG 1 4.633 -3.172 0.352 0.00 0.00 -0.334 N ATOM 14 C LIG 1 3.472 -2.597 0.710 0.00 0.00 +0.115 A ENDBRANCH 4 7 BRANCH 1 15 ATOM 15 O LIG 1 -0.466 2.668 0.198 0.00 0.00 -0.489 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.013 3.897 -1.153 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -0.539 3.641 -0.854 0.00 0.00 +0.167 C ATOM 18 C LIG 1 0.133 4.933 -0.398 0.00 0.00 +0.051 C ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 2 19 ATOM 19 C LIG 1 -0.868 0.333 1.814 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 N LIG 1 -2.219 0.523 1.278 0.00 0.00 -0.297 N ATOM 21 C LIG 1 -2.725 -0.041 0.107 0.00 0.00 +0.220 C ATOM 22 O LIG 1 -3.895 0.149 -0.240 0.00 0.00 -0.275 OA BRANCH 21 23 ATOM 23 C LIG 1 -1.794 -0.903 -0.740 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 C LIG 1 -2.516 -1.800 -1.725 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -2.963 -3.071 -1.334 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -3.643 -3.896 -2.238 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 -4.149 -5.452 -1.679 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -3.887 -3.451 -3.541 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 -4.715 -4.415 -4.711 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.453 -2.182 -3.933 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.773 -1.360 -3.030 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 21 23 BRANCH 20 32 ATOM 32 C LIG 1 -3.197 1.073 2.217 0.00 0.00 +0.111 C BRANCH 32 33 ATOM 33 C LIG 1 -3.308 2.556 2.076 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -2.400 3.495 2.830 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.848 3.385 3.215 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 9