REMARK Name = BDB048514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.251 0.535 -0.007 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.501 1.926 0.025 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.414 2.806 0.052 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.895 2.316 0.039 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.155 0.936 0.002 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.061 0.053 -0.021 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.848 2.372 0.046 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.212 3.145 -1.167 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.570 3.846 -0.953 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.539 4.863 0.123 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.871 5.046 0.694 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.537 4.529 1.160 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.229 3.023 1.326 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.539 0.429 -0.008 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.966 -0.533 0.918 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.283 -1.014 0.916 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.206 -0.544 -0.015 0.00 0.00 +0.034 A ATOM 18 C LIG 1 4.790 0.410 -0.950 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.475 0.892 -0.944 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.545 -0.981 -0.091 0.00 0.00 -0.282 N ATOM 21 H LIG 1 7.101 -0.561 -0.824 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.197 -1.840 0.775 0.00 0.00 +0.248 C ATOM 23 O LIG 1 6.756 -2.317 1.813 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 8.602 -2.160 0.393 0.00 0.00 +0.037 A ATOM 25 C LIG 1 9.553 -2.315 1.409 0.00 0.00 +0.013 A ATOM 26 C LIG 1 10.878 -2.613 1.088 0.00 0.00 +0.001 A ATOM 27 C LIG 1 11.254 -2.768 -0.246 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.307 -2.634 -1.262 0.00 0.00 +0.001 A ATOM 29 C LIG 1 8.979 -2.335 -0.946 0.00 0.00 +0.013 A ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.472 -1.657 -0.031 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -2.397 -0.286 -0.022 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.253 0.265 0.006 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.539 -2.451 -0.064 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.327 -1.986 1.509 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.173 -2.379 0.631 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.888 -1.823 0.783 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.611 -0.685 2.064 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.850 -2.212 -0.082 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.079 -3.188 -1.066 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.327 -3.792 -1.194 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -6.369 -3.340 -0.370 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -7.590 -3.874 -0.539 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -5.581 -4.663 -2.264 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -6.415 -5.231 -2.123 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -4.778 -5.212 -2.559 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 7