REMARK Name = BDB030897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -1.807 -0.023 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.165 -3.016 -0.468 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.375 -2.941 -1.120 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -3.050 -1.795 -1.335 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.488 -0.669 -0.882 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.321 -0.635 -0.237 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.185 0.511 0.337 0.00 0.00 +0.052 A ATOM 8 C LIG 1 3.883 -0.368 1.398 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.109 -0.683 2.817 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.641 -1.025 1.401 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.697 -0.840 0.392 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.570 -1.664 0.702 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.839 -2.287 1.904 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.007 0.045 -0.659 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.094 -1.910 2.304 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.555 -2.215 3.151 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.244 0.708 -0.676 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 5.958 2.043 -0.556 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.436 1.163 0.346 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.052 0.961 1.123 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.450 2.464 -1.583 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.870 3.329 -0.973 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.197 2.402 -0.120 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.476 -4.316 -0.287 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.551 -4.787 0.989 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.845 -4.296 -0.613 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.014 -5.307 -1.059 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.197 0.492 -1.134 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -4.093 0.203 -1.506 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.264 1.436 -0.015 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -4.495 1.201 0.901 0.00 0.00 +0.071 C ATOM 32 C LIG 1 -5.662 1.772 0.089 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -5.071 2.940 -0.700 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.550 2.838 -0.564 0.00 0.00 +0.024 C BRANCH 31 35 ATOM 35 N LIG 1 -4.748 -0.173 1.332 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -4.711 -0.800 0.528 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -5.688 -0.250 1.716 0.00 0.00 +0.119 HD ENDBRANCH 31 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7