REMARK Name = BDB044717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.939 -1.197 -0.028 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.415 -0.536 1.084 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.761 -0.188 1.775 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.668 -1.560 -0.949 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.788 -0.054 1.238 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.621 -1.070 2.058 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.926 -2.409 1.345 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -4.872 -2.256 0.140 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -6.317 -1.963 0.545 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -6.848 -3.008 1.521 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.942 -3.157 2.739 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.497 -3.444 2.333 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.748 1.313 1.982 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.930 1.151 3.164 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.524 0.838 3.870 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.114 2.458 1.176 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -2.941 3.135 0.052 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.409 2.690 -0.003 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.795 1.854 -1.012 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -4.240 1.809 -1.854 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.197 3.027 0.882 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.196 1.546 -1.226 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -6.380 0.643 -2.452 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 N LIG 1 -5.723 1.210 -3.638 0.00 0.00 -0.329 NA ATOM 25 H LIG 1 -5.865 0.578 -4.428 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -6.178 2.088 -3.892 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -2.143 3.322 -1.271 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -2.886 4.186 -2.295 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -1.611 2.045 -1.923 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.609 -1.383 -0.057 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 1.164 -0.020 -0.142 0.00 0.00 -0.295 NA ATOM 32 H LIG 1 0.973 0.515 0.704 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 2.584 0.126 -0.525 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 2.987 1.601 -0.202 0.00 0.00 +0.233 C ATOM 35 N LIG 1 4.297 1.860 0.202 0.00 0.00 -0.300 N ATOM 36 C LIG 1 5.332 0.843 0.371 0.00 0.00 +0.110 C ATOM 37 C LIG 1 6.727 1.444 0.471 0.00 0.00 +0.050 C ATOM 38 C LIG 1 6.832 2.476 1.602 0.00 0.00 +0.124 C ATOM 39 C LIG 1 5.528 3.251 1.817 0.00 0.00 +0.050 C ATOM 40 C LIG 1 4.655 3.233 0.569 0.00 0.00 +0.110 C ATOM 41 O LIG 1 2.155 2.512 -0.294 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 O LIG 1 7.851 3.433 1.294 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 9.171 2.949 1.514 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 10.132 3.978 1.306 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 10.162 4.411 -0.047 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.852 -0.091 -2.032 0.00 0.00 +0.063 C BRANCH 46 47 ATOM 47 C LIG 1 2.981 -1.533 -2.476 0.00 0.00 -0.045 A ATOM 48 C LIG 1 3.984 -2.368 -1.962 0.00 0.00 +0.004 A ATOM 49 C LIG 1 4.089 -3.696 -2.382 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.198 -4.201 -3.327 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.205 -3.379 -3.856 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.100 -2.052 -3.437 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 53 ATOM 53 C LIG 1 1.122 -2.159 1.173 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 1.235 -3.680 0.975 0.00 0.00 +0.002 C BRANCH 54 56 ATOM 55 C LIG 1 -0.367 -4.756 -0.683 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -0.088 -4.418 0.774 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 24