REMARK Name = BDB050119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.344 5.963 1.365 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -1.469 5.059 1.804 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.172 4.396 0.804 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.364 3.635 1.214 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.801 2.578 0.164 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.002 3.237 -1.158 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.320 2.531 -1.820 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.694 3.768 -1.598 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.691 2.613 -1.845 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.768 1.494 -0.825 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.780 1.463 0.069 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.147 4.823 -0.599 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -1.723 4.929 3.001 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.660 0.526 -0.856 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.229 0.445 0.223 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.322 -0.427 0.185 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.535 -1.234 -0.932 0.00 0.00 +0.121 A ATOM 18 C LIG 1 0.645 -1.161 -2.006 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -0.439 -0.280 -1.976 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 2.557 -2.127 -1.097 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 3.592 -2.112 -0.113 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 4.691 -3.075 -0.557 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.766 -3.104 0.382 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 6.784 -2.200 0.241 0.00 0.00 +0.121 A ATOM 25 C LIG 1 7.840 -2.373 1.143 0.00 0.00 +0.047 A ATOM 26 C LIG 1 8.947 -1.520 1.122 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.998 -0.484 0.194 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 10.356 0.572 0.159 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 7.951 -0.299 -0.708 0.00 0.00 +0.023 A ATOM 30 C LIG 1 6.844 -1.156 -0.685 0.00 0.00 +0.047 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 31 ATOM 31 C LIG 1 -2.955 0.374 1.070 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -3.554 -0.807 0.632 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -2.597 0.575 2.229 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.913 -1.075 -0.743 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -4.969 -0.284 -1.476 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.230 -1.710 -1.122 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -3.619 -1.932 1.575 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -2.469 -2.909 1.409 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -2.588 -4.153 0.756 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -4.124 -4.688 0.153 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -1.458 -4.982 0.610 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -1.520 -6.513 -0.196 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -0.221 -4.589 1.121 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -0.102 -3.376 1.793 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -1.212 -2.544 1.931 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10