REMARK Name = BDB030648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.103 0.161 -0.036 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.265 1.558 -0.197 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.128 2.375 -0.217 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.149 1.824 -0.076 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.306 0.441 0.088 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.173 -0.390 0.107 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.578 2.076 -0.338 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.839 2.672 -1.674 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.067 4.200 -1.610 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.108 4.650 -0.661 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.387 4.886 -1.326 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.275 3.696 0.460 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.978 2.933 0.805 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.598 -0.130 0.236 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.784 -1.462 0.406 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 4.083 -1.701 0.517 0.00 0.00 -0.122 NA ATOM 17 C LIG 1 4.747 -0.508 0.418 0.00 0.00 +0.189 A ATOM 18 C LIG 1 3.820 0.499 0.240 0.00 0.00 +0.151 A BRANCH 17 19 ATOM 19 C LIG 1 6.191 -0.364 0.493 0.00 0.00 +0.362 C ATOM 20 O LIG 1 6.747 0.724 0.401 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 6.817 -1.562 0.674 0.00 0.00 -0.454 OA BRANCH 21 22 ATOM 22 C LIG 1 8.259 -1.623 0.771 0.00 0.00 +0.111 C ATOM 23 C LIG 1 9.106 -0.953 -0.345 0.00 0.00 +0.048 C ATOM 24 C LIG 1 10.055 -0.415 0.743 0.00 0.00 +0.008 C ATOM 25 C LIG 1 8.972 -0.701 1.799 0.00 0.00 +0.048 C ATOM 26 C LIG 1 8.629 -3.098 0.968 0.00 0.00 +0.056 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 28 ATOM 27 C LIG 1 -2.463 -1.946 0.081 0.00 0.00 +0.250 C ATOM 28 N LIG 1 -2.298 -0.587 -0.035 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.114 0.007 -0.171 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.583 -2.783 0.240 0.00 0.00 -0.270 OA BRANCH 27 35 ATOM 31 C LIG 1 -7.243 -2.138 -1.718 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -6.164 -2.513 -0.740 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.852 -2.011 -0.837 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -4.460 -0.944 -2.148 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -3.876 -2.414 0.092 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -4.204 -3.338 1.100 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -5.506 -3.811 1.240 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -6.458 -3.417 0.290 0.00 0.00 +0.148 A ATOM 39 F LIG 1 -7.701 -3.921 0.388 0.00 0.00 -0.203 F BRANCH 37 40 ATOM 40 N LIG 1 -5.793 -4.818 2.172 0.00 0.00 -0.356 N ATOM 41 H LIG 1 -5.217 -4.814 3.007 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 -6.787 -4.918 2.367 0.00 0.00 +0.142 HD ENDBRANCH 37 40 ENDBRANCH 27 35 ENDBRANCH 1 28 TORSDOF 8