REMARK Name = BDB047202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.442 -0.019 -0.239 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.623 0.525 1.005 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.628 1.088 2.063 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.779 0.156 2.469 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.119 -0.879 1.409 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.861 -0.344 0.075 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.821 -0.192 -0.922 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.571 0.093 -2.088 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.220 -0.604 1.708 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.513 -0.945 1.292 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.368 -0.157 0.392 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.542 -0.967 -0.150 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.432 -1.498 0.982 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.647 -1.701 2.284 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.191 -2.038 2.005 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.301 -1.257 2.623 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.474 -0.557 1.282 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.641 -0.722 0.562 0.00 0.00 +0.216 A ATOM 19 N LIG 1 6.653 -1.522 -0.520 0.00 0.00 -0.206 NA ATOM 20 C LIG 1 7.829 -1.632 -1.178 0.00 0.00 +0.110 A ATOM 21 BR LIG 1 7.881 -2.786 -2.675 0.00 0.00 -0.029 Br ATOM 22 C LIG 1 8.988 -0.964 -0.806 0.00 0.00 +0.035 A ATOM 23 C LIG 1 8.940 -0.134 0.311 0.00 0.00 +0.008 A ATOM 24 C LIG 1 7.743 -0.008 1.008 0.00 0.00 +0.067 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -5.241 -0.347 -0.578 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -6.027 -1.374 -1.105 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -7.383 -1.404 -0.752 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -7.881 -0.425 0.097 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -7.135 0.579 0.601 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -5.835 0.609 0.236 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -5.451 -2.407 -2.032 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.285 -1.960 -3.304 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.250 -2.891 -1.621 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.253 -3.509 -2.140 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -0.785 -1.102 -1.132 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -0.177 -3.503 -1.599 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.913 -2.555 -0.662 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 0.342 1.572 0.700 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.063 2.711 0.072 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.391 3.835 0.826 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.726 5.033 0.190 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -0.705 5.125 -1.210 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -0.315 4.001 -1.954 0.00 0.00 +0.016 A ATOM 44 C LIG 1 0.023 2.807 -1.315 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -1.050 6.416 -1.911 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -1.903 6.235 -2.959 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.047 7.037 -2.425 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.650 7.331 -1.098 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10