REMARK Name = BDB041802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.409 -0.421 0.808 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.006 -1.171 2.021 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.086 -0.364 2.784 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.201 -0.492 4.007 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.011 0.387 2.029 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.701 0.612 0.682 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -5.474 1.165 -0.338 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.675 1.584 -1.362 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.506 0.982 -1.136 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.476 0.339 0.112 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.897 1.483 0.532 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -0.138 0.565 0.332 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.312 0.589 1.116 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -1.416 1.559 2.123 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.386 2.476 2.334 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.761 2.441 1.540 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 2.453 0.644 -1.240 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.079 1.515 -0.237 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.734 2.255 -0.017 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 1.866 -0.363 -1.614 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 5.119 2.760 -3.095 0.00 0.00 +0.035 C ATOM 22 C LIG 1 3.922 2.243 -2.362 0.00 0.00 -0.020 C ATOM 23 C LIG 1 3.769 1.000 -1.859 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 4.754 -0.144 -1.890 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.120 0.213 -1.475 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 6.228 0.518 -0.043 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.645 1.055 0.246 0.00 0.00 +0.100 C ATOM 28 N LIG 1 8.745 0.142 -0.109 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 8.306 -1.014 -0.906 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.080 -0.846 -1.846 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 9.909 0.916 -0.592 0.00 0.00 +0.108 C ATOM 32 C LIG 1 9.945 1.165 -2.103 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.941 0.123 -2.292 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 11.134 0.031 -0.854 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -6.885 1.171 -0.521 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -7.701 0.228 0.121 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -9.079 0.225 -0.109 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -9.646 1.156 -0.980 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.835 2.071 -1.647 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -7.456 2.074 -1.429 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -3.642 -2.438 1.644 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -4.654 -2.500 1.558 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -2.926 -3.555 1.296 0.00 0.00 +0.264 C ATOM 44 O LIG 1 -1.703 -3.607 1.301 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.785 -4.669 0.882 0.00 0.00 +0.133 A ATOM 46 N LIG 1 -5.178 -4.540 0.851 0.00 0.00 -0.231 NA ATOM 47 C LIG 1 -5.736 -5.666 0.431 0.00 0.00 +0.182 A ATOM 48 S LIG 1 -4.617 -6.927 0.056 0.00 0.00 -0.071 S ATOM 49 C LIG 1 -3.315 -5.904 0.482 0.00 0.00 +0.080 A BRANCH 47 50 ATOM 50 C LIG 1 -7.210 -5.926 0.263 0.00 0.00 +0.441 C ATOM 51 F LIG 1 -7.642 -6.960 1.033 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -7.968 -4.848 0.606 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -7.537 -6.232 -1.022 0.00 0.00 -0.164 F ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 54 ATOM 54 C LIG 1 -5.984 1.186 2.782 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -5.364 2.456 3.353 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 11