REMARK Name = BDB048546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 -0.704 -0.957 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.955 0.423 -0.723 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.388 1.492 -0.004 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.942 1.474 0.431 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.775 0.390 0.148 0.00 0.00 -0.016 A ATOM 6 C LIG 1 1.222 -0.685 -0.561 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.239 0.537 -1.298 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.254 1.383 -0.623 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.499 2.713 -1.371 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.934 2.562 -2.778 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.382 2.704 -2.913 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.494 1.262 -3.338 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.145 0.770 -2.768 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 3.179 0.371 0.587 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.683 -0.686 1.359 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.019 -0.708 1.778 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.885 0.328 1.433 0.00 0.00 +0.033 A ATOM 18 C LIG 1 5.394 1.388 0.665 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.058 1.410 0.248 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 7.235 0.378 1.810 0.00 0.00 -0.284 N ATOM 21 H LIG 1 7.793 1.173 1.503 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.961 -0.537 2.549 0.00 0.00 +0.231 C ATOM 23 O LIG 1 7.551 -1.584 3.040 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 9.414 -0.083 2.755 0.00 0.00 +0.175 C BRANCH 24 25 ATOM 25 N LIG 1 9.823 0.898 1.722 0.00 0.00 -0.322 NA ATOM 26 H LIG 1 9.916 0.395 0.835 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 10.770 1.211 1.947 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -1.737 -2.558 -1.632 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -0.535 -1.893 -1.603 0.00 0.00 -0.280 N ATOM 30 H LIG 1 0.192 -2.433 -2.056 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.901 -3.472 -2.444 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 -3.656 -2.022 3.052 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -3.773 -2.052 1.554 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.672 -2.325 0.720 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -1.165 -2.791 1.447 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -2.831 -2.296 -0.676 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -4.107 -2.114 -1.238 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -5.221 -1.916 -0.427 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -5.022 -1.831 0.958 0.00 0.00 +0.148 A ATOM 40 F LIG 1 -6.085 -1.564 1.737 0.00 0.00 -0.203 F BRANCH 38 41 ATOM 41 N LIG 1 -6.460 -1.584 -1.001 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -7.234 -1.718 -0.352 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -6.627 -2.024 -1.901 0.00 0.00 +0.142 HD ENDBRANCH 38 41 ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 8