REMARK Name = BDB055223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.654 -2.115 0.087 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.214 -2.859 -0.439 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.184 -1.116 0.531 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.247 -0.035 0.929 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.686 -1.486 0.537 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 2.513 -0.303 0.769 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.428 0.119 1.690 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.834 0.536 -0.277 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.551 0.264 -1.445 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.584 1.830 0.116 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 4.147 2.390 -1.110 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.531 2.474 -1.910 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 5.447 2.180 -1.455 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.307 1.748 -0.705 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 5.615 2.526 -2.749 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 6.919 2.432 -3.379 0.00 0.00 +0.107 C ATOM 17 C LIG 1 6.701 2.945 -4.811 0.00 0.00 +0.055 C ATOM 18 C LIG 1 7.399 0.979 -3.445 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.941 3.342 -2.686 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 2.656 2.852 0.789 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 2.511 2.634 2.279 0.00 0.00 -0.045 A ATOM 22 C LIG 1 3.603 2.827 3.139 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.478 2.583 4.508 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.263 2.143 5.031 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.169 1.961 4.187 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.290 2.215 2.821 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 1.990 -2.603 1.551 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 1.872 -2.188 2.983 0.00 0.00 +0.038 A ATOM 29 N LIG 1 2.962 -2.034 3.809 0.00 0.00 -0.348 N ATOM 30 H LIG 1 3.933 -2.175 3.561 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 2.500 -1.669 5.040 0.00 0.00 +0.196 A ATOM 32 N LIG 1 1.191 -1.568 5.052 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.788 -1.886 3.781 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -2.123 -1.970 -0.088 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -2.596 -3.179 -0.933 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -2.097 -3.182 -2.400 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.346 -4.577 -3.014 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.372 -4.529 -4.535 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.511 -3.651 -5.052 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.905 -2.535 -4.082 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -2.716 -2.055 -3.255 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -2.837 -1.912 1.304 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 -2.497 -0.747 2.069 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -1.679 -0.355 1.690 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -4.372 -1.984 1.339 0.00 0.00 +0.078 C BRANCH 45 46 ATOM 46 C LIG 1 -5.188 -0.978 0.496 0.00 0.00 +0.156 C BRANCH 46 49 ATOM 47 N LIG 1 -4.476 1.047 1.779 0.00 0.00 -0.313 N ATOM 48 H LIG 1 -4.040 0.407 2.440 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -4.745 0.513 0.541 0.00 0.00 +0.246 C ATOM 50 O LIG 1 -4.720 1.175 -0.501 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 -4.162 2.453 1.959 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 -2.132 2.739 0.444 0.00 0.00 +0.009 C ATOM 53 C LIG 1 -2.658 2.762 1.880 0.00 0.00 -0.000 C ATOM 54 C LIG 1 -2.378 4.131 2.505 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 -5.143 -1.405 -0.881 0.00 0.00 -0.378 OA ATOM 56 H LIG 1 -5.394 -0.598 -1.382 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 -6.677 -1.062 0.952 0.00 0.00 +0.122 C BRANCH 57 58 ATOM 58 N LIG 1 -7.631 -0.499 -0.014 0.00 0.00 -0.327 NA ATOM 59 H LIG 1 -7.551 -1.018 -0.889 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 -8.581 -0.645 0.321 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 23