REMARK Name = BDB049132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.541 1.126 -0.911 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -3.181 2.242 1.423 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -3.028 2.245 0.029 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.509 3.546 -0.415 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.770 4.316 0.717 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.212 5.646 0.666 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.411 6.209 -0.594 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.187 5.474 -1.752 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -4.968 7.835 -0.711 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.738 4.148 -1.675 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.531 3.520 1.800 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.670 3.794 2.765 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.943 -0.007 2.229 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -3.046 1.197 2.404 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.077 1.706 3.655 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.994 0.907 4.219 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.771 1.667 -2.084 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.582 2.348 -2.034 0.00 0.00 -0.223 N ATOM 19 N LIG 1 -0.245 2.747 -3.279 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -1.176 2.248 -4.075 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.126 1.575 -3.355 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.230 2.749 -0.903 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.450 1.878 -0.727 0.00 0.00 -0.026 A ATOM 24 C LIG 1 2.522 1.947 -1.627 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.645 1.133 -1.457 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.717 0.231 -0.395 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.659 0.160 0.508 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.538 0.982 0.348 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 4.866 -0.510 -0.352 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.946 -1.526 0.645 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 C LIG 1 6.247 -2.277 0.528 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.345 -3.559 1.075 0.00 0.00 +0.130 A ATOM 33 F LIG 1 5.279 -4.111 1.670 0.00 0.00 -0.205 F ATOM 34 C LIG 1 7.531 -4.284 1.025 0.00 0.00 +0.039 A ATOM 35 C LIG 1 8.656 -3.722 0.427 0.00 0.00 +0.003 A ATOM 36 C LIG 1 8.586 -2.438 -0.111 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.392 -1.716 -0.053 0.00 0.00 +0.010 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -1.726 0.136 -0.188 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -2.272 -0.202 0.608 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -1.383 -1.038 -1.016 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -1.819 -2.394 -0.417 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.131 -2.707 0.926 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.982 -3.564 1.868 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.825 -4.578 1.113 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.777 -3.921 0.113 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.346 -2.521 -0.322 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 12