REMARK Name = BDB055553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.280 1.506 -2.579 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.038 1.254 -3.532 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.301 0.802 -1.980 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.403 0.688 -0.755 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.350 0.212 -2.950 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 4.476 -0.249 -2.134 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.210 -0.686 -1.259 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 5.755 0.238 -2.288 0.00 0.00 +0.234 C ATOM 9 O LIG 1 6.113 0.818 -3.311 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 6.732 -0.130 -1.155 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 6.131 0.245 0.126 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.218 -0.092 0.385 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 6.495 1.387 0.773 0.00 0.00 +0.401 C ATOM 14 O LIG 1 7.458 2.081 0.500 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 5.596 1.623 1.752 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 5.741 2.780 2.619 0.00 0.00 +0.107 C ATOM 17 C LIG 1 7.033 2.694 3.443 0.00 0.00 +0.055 C ATOM 18 C LIG 1 5.648 4.090 1.827 0.00 0.00 +0.055 C ATOM 19 C LIG 1 4.546 2.709 3.583 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 7.041 -1.630 -1.224 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 8.245 -2.025 -0.400 0.00 0.00 -0.045 A ATOM 22 C LIG 1 9.537 -1.889 -0.924 0.00 0.00 +0.004 A ATOM 23 C LIG 1 10.649 -2.248 -0.163 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.481 -2.744 1.129 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.200 -2.877 1.662 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.086 -2.518 0.902 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 2.804 -0.885 -3.876 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 2.322 -2.121 -3.173 0.00 0.00 -0.020 A ATOM 29 C LIG 1 3.104 -3.260 -2.791 0.00 0.00 +0.003 A ATOM 30 C LIG 1 2.252 -4.158 -2.146 0.00 0.00 +0.047 A ATOM 31 C LIG 1 2.694 -5.377 -1.618 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.049 -5.691 -1.759 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.922 -4.824 -2.413 0.00 0.00 +0.001 A ATOM 34 N LIG 1 0.992 -3.607 -2.170 0.00 0.00 -0.360 N ATOM 35 H LIG 1 0.168 -4.043 -1.781 0.00 0.00 +0.165 HD ATOM 36 C LIG 1 4.461 -3.611 -2.937 0.00 0.00 +0.010 A ATOM 37 C LIG 1 1.017 -2.397 -2.809 0.00 0.00 +0.087 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 0.185 2.117 -1.816 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 -1.005 1.137 -1.656 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -1.203 0.453 -2.904 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -1.959 -0.163 -2.762 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -0.774 0.130 -0.520 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 -2.328 -0.945 1.024 0.00 0.00 -0.304 N ATOM 44 H LIG 1 -1.961 -0.284 1.699 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -2.028 -0.688 -0.296 0.00 0.00 +0.216 C ATOM 46 O LIG 1 -2.694 -1.115 -1.239 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -3.625 -1.527 1.357 0.00 0.00 +0.156 C ATOM 48 C LIG 1 -3.570 -2.239 2.700 0.00 0.00 +0.038 C BRANCH 47 51 ATOM 49 N LIG 1 -5.967 -0.788 1.174 0.00 0.00 -0.308 N ATOM 50 H LIG 1 -6.173 -1.781 1.170 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 -4.668 -0.394 1.413 0.00 0.00 +0.233 C ATOM 52 O LIG 1 -4.378 0.771 1.695 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 -7.094 0.155 1.218 0.00 0.00 +0.102 C BRANCH 53 54 ATOM 54 C LIG 1 -7.633 0.333 2.667 0.00 0.00 +0.145 C BRANCH 54 55 ATOM 55 O LIG 1 -6.542 0.582 3.576 0.00 0.00 -0.389 OA ATOM 56 H LIG 1 -5.817 1.010 3.071 0.00 0.00 +0.210 HD ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 -8.596 1.514 2.788 0.00 0.00 +0.153 C BRANCH 57 58 ATOM 58 C LIG 1 -9.493 1.354 3.989 0.00 0.00 +0.309 C ATOM 59 O LIG 1 -10.081 0.322 4.279 0.00 0.00 -0.251 OA BRANCH 58 61 ATOM 60 C LIG 1 -10.509 2.486 5.763 0.00 0.00 +0.280 C ATOM 61 O LIG 1 -9.625 2.542 4.646 0.00 0.00 -0.468 OA ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 53 54 BRANCH 53 62 ATOM 62 C LIG 1 -8.136 -0.241 0.149 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 -8.894 -1.567 0.392 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -10.273 -1.328 1.011 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -9.073 -2.319 -0.933 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 53 62 ENDBRANCH 49 53 ENDBRANCH 47 51 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 66 ATOM 66 C LIG 1 -0.195 3.477 -2.449 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 -0.818 3.466 -3.863 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -0.403 4.734 -4.623 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -2.346 3.406 -3.834 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 38 66 ENDBRANCH 1 38 TORSDOF 27