REMARK Name = BDB004753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.485 -2.254 -0.997 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.682 -1.641 -0.503 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.649 -1.115 -1.366 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.443 -1.204 -2.748 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.293 -1.806 -3.259 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.661 -2.327 -2.389 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.839 -0.488 -0.939 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.434 -0.145 -1.685 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.281 -0.295 0.357 0.00 0.00 +0.251 C ATOM 10 O LIG 1 2.701 -0.655 1.377 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.589 0.415 0.518 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.355 0.869 -0.557 0.00 0.00 +0.136 A ATOM 13 F LIG 1 4.949 0.684 -1.823 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.570 1.528 -0.356 0.00 0.00 +0.051 A ATOM 15 C LIG 1 7.048 1.756 0.942 0.00 0.00 +0.058 A ATOM 16 C LIG 1 6.290 1.296 2.028 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.073 0.636 1.818 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 8.373 2.447 1.159 0.00 0.00 +0.418 C ATOM 19 F LIG 1 8.456 3.080 2.361 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.419 1.579 1.115 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.632 3.397 0.219 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 22 C LIG 1 -1.243 -2.951 1.413 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -1.551 -2.850 -0.085 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 N LIG 1 -2.885 -2.275 -0.333 0.00 0.00 -0.322 N ATOM 25 H LIG 1 -3.603 -2.822 0.131 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.126 -0.912 -0.075 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -4.376 -0.356 -0.419 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -4.567 1.009 -0.123 0.00 0.00 +0.088 A ATOM 29 C LIG 1 -5.817 1.578 -0.448 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -6.834 0.817 -1.056 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.630 -0.519 -1.359 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -3.575 1.729 0.447 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -2.421 1.106 0.707 0.00 0.00 +0.223 A ATOM 34 C LIG 1 -5.409 -1.100 -1.044 0.00 0.00 +0.013 A ATOM 35 N LIG 1 -2.156 -0.176 0.479 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 -6.160 3.011 -0.181 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -7.254 3.477 -0.483 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -5.225 3.805 0.412 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -4.306 3.440 0.648 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -5.439 4.777 0.579 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7