REMARK Name = BDB044857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.541 -1.688 -1.851 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.242 -1.296 -0.539 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.280 -0.402 -0.669 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.601 -0.173 -1.605 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.940 -1.792 0.551 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.110 0.004 0.472 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.231 -1.056 0.712 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -3.705 -2.400 0.611 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -2.784 -2.371 0.946 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.007 -0.883 2.041 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -6.077 -1.834 2.091 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -5.735 -2.636 2.540 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.214 -0.879 3.364 0.00 0.00 +0.040 C BRANCH 13 14 ATOM 14 C LIG 1 -3.155 -1.965 3.607 0.00 0.00 +0.058 C BRANCH 14 15 ATOM 15 C LIG 1 -3.617 -3.400 3.580 0.00 0.00 +0.041 A ATOM 16 N LIG 1 -4.923 -3.653 3.842 0.00 0.00 -0.260 NA ATOM 17 C LIG 1 -5.315 -4.949 3.877 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -4.466 -6.015 3.640 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -3.131 -5.742 3.367 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -2.695 -4.420 3.345 0.00 0.00 +0.023 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.669 1.424 0.238 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -2.685 2.567 0.600 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -1.382 2.594 -0.215 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -1.610 2.976 -1.677 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -2.324 4.319 -1.793 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.611 4.363 -0.971 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.379 3.938 0.478 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.639 -0.639 -1.442 0.00 0.00 +0.234 C ATOM 29 N LIG 1 0.884 -1.795 -1.536 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.155 -2.574 -0.947 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.207 0.458 -1.793 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.025 -0.823 -0.789 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 4.686 0.403 -2.149 0.00 0.00 +0.217 C ATOM 34 N LIG 1 3.820 0.365 -1.083 0.00 0.00 -0.303 N ATOM 35 H LIG 1 3.434 1.250 -0.770 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.955 -0.587 -2.824 0.00 0.00 -0.275 OA BRANCH 33 40 ATOM 37 C LIG 1 5.670 4.661 -1.829 0.00 0.00 +0.051 C ATOM 38 C LIG 1 4.894 4.180 -3.062 0.00 0.00 +0.019 C ATOM 39 C LIG 1 4.281 2.791 -2.870 0.00 0.00 +0.014 C ATOM 40 C LIG 1 5.325 1.763 -2.419 0.00 0.00 +0.075 C ATOM 41 C LIG 1 6.134 2.237 -1.203 0.00 0.00 +0.014 C ATOM 42 C LIG 1 6.728 3.627 -1.427 0.00 0.00 +0.019 C BRANCH 37 43 ATOM 43 N LIG 1 4.750 4.899 -0.713 0.00 0.00 -0.327 NA ATOM 44 H LIG 1 4.083 5.625 -0.976 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 5.272 5.265 0.082 0.00 0.00 +0.118 HD ENDBRANCH 37 43 ENDBRANCH 33 40 ENDBRANCH 32 34 BRANCH 32 46 ATOM 46 C LIG 1 2.841 -1.016 0.727 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 4.090 -1.189 1.568 0.00 0.00 -0.045 A ATOM 48 C LIG 1 4.009 -0.932 2.947 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.123 -1.097 3.774 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.333 -1.526 3.236 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.425 -1.798 1.874 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.309 -1.638 1.046 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 32 46 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -1.109 -3.030 -2.338 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -2.482 -2.908 -2.905 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -3.633 -3.052 -2.163 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -3.709 -3.200 -1.161 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -4.690 -2.860 -3.006 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -4.290 -2.612 -4.232 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -2.923 -2.654 -4.186 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 20