REMARK Name = BDB060506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.714 0.052 -1.275 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -0.827 -0.916 -0.896 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.407 -0.286 -0.899 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.526 -1.060 -0.527 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.316 -2.356 -0.186 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.055 -2.830 -0.242 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.128 -4.475 0.197 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.282 1.036 -1.276 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.082 -2.197 -0.588 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.004 1.200 -1.505 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.814 -0.517 -0.521 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.768 0.500 -0.536 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.710 -1.079 0.471 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 5.004 -0.297 0.464 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.288 0.628 1.479 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.482 1.353 1.451 0.00 0.00 +0.014 A ATOM 17 I LIG 1 6.894 2.718 2.965 0.00 0.00 -0.044 I ATOM 18 C LIG 1 7.397 1.171 0.416 0.00 0.00 +0.014 A ATOM 19 C LIG 1 7.116 0.261 -0.603 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.926 -0.467 -0.580 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.146 -0.107 -1.436 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -5.437 0.445 -0.525 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -3.933 0.484 -0.269 0.00 0.00 +0.169 C ATOM 24 O LIG 1 -3.724 -0.270 0.943 0.00 0.00 -0.370 OA ATOM 25 C LIG 1 -4.984 -0.370 1.636 0.00 0.00 +0.194 C ATOM 26 C LIG 1 -5.984 0.502 0.890 0.00 0.00 +0.171 C BRANCH 22 27 ATOM 27 O LIG 1 -5.875 1.539 -1.317 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -6.007 2.277 -0.685 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.935 1.869 1.331 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -6.132 1.875 2.285 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7