REMARK Name = BDB048056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.129 0.513 -0.213 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.079 1.516 -0.052 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.344 -0.115 -0.338 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.446 -1.300 -0.648 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.565 0.778 -0.050 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 2.725 1.852 -1.119 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.761 -0.054 0.019 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.766 -0.902 -0.543 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.807 0.237 0.858 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.785 1.198 1.630 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 6.006 -0.736 0.799 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 7.113 -0.060 1.487 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 6.892 0.273 2.420 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 8.007 0.715 0.775 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 8.066 0.726 -0.454 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.881 1.617 1.652 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 10.082 1.997 0.932 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 9.923 2.386 0.009 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 11.260 1.309 1.131 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 11.405 0.462 2.006 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 12.375 1.621 0.192 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 13.373 0.657 -0.001 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 14.439 0.911 -0.867 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 14.516 2.131 -1.537 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 13.535 3.102 -1.337 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 12.467 2.852 -0.471 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 5.678 -2.063 1.499 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.067 -3.089 0.573 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 5.859 -3.727 -0.393 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 5.296 -4.657 -1.268 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 3.938 -4.957 -1.188 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 3.144 -4.332 -0.229 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 3.706 -3.405 0.651 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -1.141 -0.169 -0.460 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.420 0.509 -1.161 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.692 -0.395 -0.799 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.162 0.945 -0.799 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -1.860 2.139 -0.761 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.512 1.472 -1.278 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -5.904 2.811 0.249 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -5.924 3.503 -0.498 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -5.130 1.687 0.120 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -4.970 0.891 1.047 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -6.594 3.173 1.498 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -7.472 4.388 1.214 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -7.340 5.107 0.228 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -9.260 5.685 1.994 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -8.404 4.558 2.190 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -5.618 3.498 2.637 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -5.209 2.317 3.330 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -4.960 1.651 2.652 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 52 ATOM 52 C UNK A 1 -5.572 1.018 -2.293 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -6.233 -0.327 -1.956 0.00 0.00 +0.003 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.334 -0.670 -2.964 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -7.979 -2.044 -2.733 0.00 0.00 +0.081 C BRANCH 55 56 ATOM 56 N UNK A 1 -9.199 -2.036 -1.926 0.00 0.00 -0.314 NA ATOM 57 H UNK A 1 -9.643 -2.953 -1.997 0.00 0.00 +0.122 HD BRANCH 56 58 ATOM 58 C UNK A 1 -9.059 -1.683 -0.511 0.00 0.00 +0.047 C ATOM 59 C UNK A 1 -10.463 -1.672 0.105 0.00 0.00 +0.023 C ATOM 60 C UNK A 1 -8.168 -2.654 0.266 0.00 0.00 +0.023 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 61 ATOM 61 C UNK A 1 -1.568 -0.983 0.777 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -2.174 -2.365 0.448 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -1.119 -3.348 -0.063 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 -2.849 -2.943 1.695 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 26