REMARK Name = BDB055558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.854 0.627 -0.772 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.733 0.116 -0.762 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.881 1.875 -1.350 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.139 2.480 -1.679 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.252 2.568 -1.381 0.00 0.00 +0.168 C BRANCH 5 6 ATOM 6 N LIG 1 -3.401 1.662 -1.555 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.908 1.773 -2.428 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.158 1.158 -0.510 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.711 1.030 0.625 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.666 1.070 -0.852 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.896 0.695 -2.251 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.437 1.326 -2.830 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.755 -0.542 -2.801 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.091 -0.757 -3.957 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.229 -1.443 -1.942 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.038 -2.823 -2.343 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.359 -3.487 -2.756 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.980 -2.927 -3.443 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -4.524 -3.528 -1.079 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.472 0.290 0.199 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.958 0.551 0.089 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.519 1.690 0.684 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.886 1.951 0.562 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.701 1.078 -0.154 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.152 -0.057 -0.750 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.786 -0.320 -0.630 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 -2.333 3.494 -0.159 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 C LIG 1 -3.648 4.245 -0.117 0.00 0.00 +0.219 C ATOM 29 N LIG 1 -4.093 4.451 1.177 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.521 4.068 1.921 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -4.213 4.597 -1.148 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.311 5.034 1.587 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -6.251 5.579 0.710 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -7.448 6.114 1.197 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.710 6.118 2.566 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.769 5.601 3.449 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.579 5.055 2.962 0.00 0.00 +0.023 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 0.365 -0.181 -0.729 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 0.031 -1.679 -0.464 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -1.129 -2.017 -1.254 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -1.421 -2.894 -0.953 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 1.161 -2.626 -0.884 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 3.436 -3.065 -0.204 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.685 -2.833 -1.163 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.147 -2.884 0.229 0.00 0.00 +0.216 C ATOM 46 O LIG 1 1.817 -2.961 1.408 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 4.556 -3.147 0.727 0.00 0.00 +0.156 C ATOM 48 C LIG 1 5.019 -4.585 0.894 0.00 0.00 +0.038 C BRANCH 47 51 ATOM 49 N LIG 1 6.700 -1.996 1.054 0.00 0.00 -0.308 N ATOM 50 H LIG 1 6.566 -2.198 2.040 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 5.686 -2.270 0.164 0.00 0.00 +0.233 C ATOM 52 O LIG 1 5.690 -1.873 -1.003 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 7.844 -1.152 0.700 0.00 0.00 +0.102 C BRANCH 53 54 ATOM 54 C LIG 1 9.083 -1.618 1.506 0.00 0.00 +0.145 C BRANCH 54 55 ATOM 55 O LIG 1 8.866 -1.404 2.910 0.00 0.00 -0.389 OA ATOM 56 H LIG 1 8.908 -0.446 3.077 0.00 0.00 +0.210 HD ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 9.405 -3.107 1.333 0.00 0.00 +0.153 C BRANCH 57 58 ATOM 58 C LIG 1 9.492 -3.543 -0.102 0.00 0.00 +0.309 C ATOM 59 O LIG 1 8.954 -4.553 -0.538 0.00 0.00 -0.251 OA BRANCH 58 61 ATOM 60 C LIG 1 10.369 -3.037 -2.208 0.00 0.00 +0.280 C ATOM 61 O LIG 1 10.272 -2.695 -0.825 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 7.447 0.330 0.906 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 8.420 1.431 0.431 0.00 0.00 -0.015 C ATOM 64 C LIG 1 9.479 1.800 1.470 0.00 0.00 +0.007 C ATOM 65 C LIG 1 9.063 1.135 -0.922 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 1.436 0.418 0.213 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 0.961 1.043 1.545 0.00 0.00 -0.015 C ATOM 68 C LIG 1 0.173 0.093 2.443 0.00 0.00 +0.007 C ATOM 69 C LIG 1 2.175 1.583 2.312 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 38 66 ENDBRANCH 1 38 TORSDOF 28