REMARK Name = BDB047187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.272 0.026 0.703 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.788 0.648 0.698 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.265 0.307 2.131 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.250 -1.199 2.415 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.635 -1.817 2.241 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.248 -1.441 0.959 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.851 -2.370 0.118 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.679 -2.142 -0.751 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.916 -0.097 -0.414 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.480 -0.088 -0.436 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.134 -0.882 -1.488 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.490 -1.403 -1.041 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.451 -0.260 -0.690 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.706 0.987 -0.201 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.390 0.608 0.479 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.484 -0.738 -1.302 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.298 -0.763 0.353 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.579 -0.258 0.400 0.00 0.00 +0.216 A ATOM 19 N LIG 1 5.949 0.745 -0.414 0.00 0.00 -0.206 NA ATOM 20 CA LIG 1 7.248 1.149 -0.292 0.00 0.00 +0.151 A ATOM 21 C LIG 1 8.163 0.623 0.609 0.00 0.00 +0.035 A ATOM 22 C LIG 1 7.733 -0.400 1.436 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.420 -0.849 1.331 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 7.669 2.240 -1.217 0.00 0.00 +0.355 C ATOM 25 O LIG 1 8.802 2.680 -1.296 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 OXT LIG 1 6.618 2.671 -1.960 0.00 0.00 -0.476 OA ATOM 27 HXT LIG 1 5.822 2.153 -1.712 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -3.446 -3.776 0.233 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.287 -4.757 0.765 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -3.815 -6.075 0.799 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -2.542 -6.343 0.316 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -1.720 -5.404 -0.202 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -2.198 -4.139 -0.253 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -5.642 -4.404 1.302 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -5.608 -3.349 2.168 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.189 -5.430 2.016 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.556 -4.102 0.345 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -4.304 0.616 -0.303 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -5.097 1.178 -2.632 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -3.959 0.605 -1.795 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -2.024 2.065 0.649 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.074 2.899 0.159 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -0.553 3.843 1.042 0.00 0.00 +0.046 A ATOM 44 C LIG 1 0.396 4.764 0.604 0.00 0.00 +0.016 A ATOM 45 C LIG 1 0.815 4.771 -0.731 0.00 0.00 +0.055 A ATOM 46 C LIG 1 0.244 3.851 -1.621 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -0.706 2.927 -1.177 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 1.837 5.778 -1.194 0.00 0.00 +0.417 C ATOM 49 F LIG 1 2.918 5.827 -0.369 0.00 0.00 -0.166 F ATOM 50 F LIG 1 1.342 7.043 -1.243 0.00 0.00 -0.166 F ATOM 51 F LIG 1 2.329 5.519 -2.434 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12