REMARK Name = BDB034137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.625 -2.250 -2.207 0.00 0.00 +0.247 C ATOM 2 N LIG 1 1.829 -1.683 -1.790 0.00 0.00 -0.297 N ATOM 3 C LIG 1 1.934 -0.734 -0.680 0.00 0.00 +0.111 C ATOM 4 C LIG 1 3.155 0.161 -0.812 0.00 0.00 +0.063 C ATOM 5 C LIG 1 4.443 -0.665 -0.902 0.00 0.00 +0.176 C ATOM 6 C LIG 1 4.284 -1.917 -1.780 0.00 0.00 +0.063 C ATOM 7 C LIG 1 3.013 -1.879 -2.623 0.00 0.00 +0.111 C ATOM 8 O LIG 1 0.490 -2.896 -3.240 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.744 -1.038 -1.003 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -2.794 -1.630 0.280 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -1.744 -2.449 0.715 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -0.630 -2.667 -0.098 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -0.563 -2.061 -1.350 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.615 -1.270 -1.812 0.00 0.00 +0.020 A BRANCH 9 18 ATOM 15 C LIG 1 -6.449 1.333 -1.467 0.00 0.00 -0.006 C ATOM 16 C LIG 1 -6.281 0.028 -2.276 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -5.200 -0.880 -1.688 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -3.853 -0.152 -1.565 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -3.990 1.173 -0.801 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -5.088 2.060 -1.392 0.00 0.00 +0.004 C BRANCH 15 22 ATOM 21 C LIG 1 -8.973 1.498 -1.835 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -7.627 2.243 -1.982 0.00 0.00 -0.035 C ATOM 23 C LIG 1 -7.728 3.531 -1.137 0.00 0.00 +0.011 C ATOM 24 C LIG 1 -7.462 2.646 -3.459 0.00 0.00 +0.011 C ENDBRANCH 15 22 ENDBRANCH 9 18 BRANCH 10 25 ATOM 25 O LIG 1 -3.896 -1.334 1.034 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.144 -2.045 2.247 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -4.710 -3.450 1.976 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -6.075 -3.490 2.534 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -6.022 -3.796 3.506 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -6.518 -2.093 2.510 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -5.289 -1.329 2.962 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 O LIG 1 5.500 0.143 -1.466 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 6.103 0.952 -0.531 0.00 0.00 +0.135 A ATOM 34 C LIG 1 5.987 2.342 -0.611 0.00 0.00 +0.078 A ATOM 35 C LIG 1 6.583 3.117 0.388 0.00 0.00 +0.018 A ATOM 36 C LIG 1 7.309 2.514 1.426 0.00 0.00 +0.024 A ATOM 37 C LIG 1 7.481 1.126 1.504 0.00 0.00 +0.033 A ATOM 38 C LIG 1 6.877 0.367 0.485 0.00 0.00 +0.069 A BRANCH 37 39 ATOM 39 N LIG 1 8.228 0.512 2.512 0.00 0.00 -0.327 N ATOM 40 C LIG 1 7.805 -0.831 2.962 0.00 0.00 +0.120 C ATOM 41 C LIG 1 8.288 -1.156 4.393 0.00 0.00 +0.100 C ATOM 42 N LIG 1 9.721 -0.899 4.598 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 10.240 -1.510 3.964 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 10.050 0.493 4.221 0.00 0.00 +0.100 C ATOM 45 C LIG 1 8.945 1.319 3.517 0.00 0.00 +0.120 C ENDBRANCH 37 39 BRANCH 34 46 ATOM 46 C LIG 1 5.252 3.065 -1.684 0.00 0.00 +0.245 C ATOM 47 O LIG 1 4.814 4.195 -1.510 0.00 0.00 -0.270 OA ATOM 48 N LIG 1 5.089 2.429 -2.881 0.00 0.00 -0.325 N ATOM 49 H LIG 1 5.351 1.457 -3.003 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 4.547 2.891 -3.598 0.00 0.00 +0.145 HD ENDBRANCH 34 46 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9