REMARK Name = BDB041639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.064 -2.361 -1.607 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.298 -2.642 -0.459 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.052 -2.097 -0.202 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.517 -2.951 0.773 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.361 -3.872 1.185 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 1.900 -2.965 1.316 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.499 -0.990 -1.036 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.643 -0.286 -1.803 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.531 -3.547 0.573 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.553 -1.350 -2.461 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.859 -1.270 -3.652 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.317 -0.051 -0.163 0.00 0.00 -0.036 A ATOM 13 C LIG 1 2.545 0.433 -0.658 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.341 1.320 0.082 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.900 1.732 1.337 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.680 1.278 1.841 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.892 0.401 1.096 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.553 1.740 -0.504 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.741 1.386 -1.432 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.477 2.619 0.017 0.00 0.00 +0.244 C ATOM 21 O LIG 1 5.405 3.235 1.073 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.645 2.845 -0.874 0.00 0.00 +0.011 C ATOM 23 C LIG 1 7.407 4.130 -0.789 0.00 0.00 +0.040 C ATOM 24 C LIG 1 8.292 4.071 -2.033 0.00 0.00 +0.009 C ATOM 25 C LIG 1 8.403 2.592 -2.402 0.00 0.00 +0.028 C ATOM 26 C LIG 1 7.199 1.994 -1.750 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 27 ATOM 27 C LIG 1 -2.754 -4.033 1.111 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -3.953 -3.336 0.920 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.140 -3.818 1.475 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.133 -4.985 2.237 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.937 -5.666 2.459 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.747 -5.188 1.907 0.00 0.00 +0.028 A ENDBRANCH 9 27 BRANCH 8 33 ATOM 33 N LIG 1 -1.510 0.563 -0.969 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -1.987 0.112 -0.201 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.024 1.745 -1.455 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -1.730 2.219 -2.545 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.014 2.432 -0.583 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.942 2.357 0.814 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -3.895 3.013 1.612 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.906 3.761 0.988 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.968 3.851 -0.403 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.022 3.191 -1.187 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -3.807 2.952 3.118 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.183 1.825 3.564 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.112 3.998 3.641 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.026 2.966 3.724 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 8 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.332 -2.765 -2.585 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -2.967 -3.341 -2.227 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8