REMARK Name = BDB048049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.035 0.329 0.696 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.779 1.055 1.359 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.738 0.712 -0.422 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.787 0.038 -1.451 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.442 2.075 -0.303 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.480 3.182 -0.709 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.608 2.049 -1.181 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.413 1.832 -2.152 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.844 1.681 -0.686 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 5.068 1.554 0.519 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 5.922 1.427 -1.761 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 7.231 1.528 -1.120 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 7.352 0.921 -0.318 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 7.988 2.673 -1.211 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 7.790 3.555 -2.039 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 9.114 2.794 -0.248 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 10.292 3.413 -0.678 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 11.374 3.546 0.196 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 11.286 3.079 1.517 0.00 0.00 +0.055 A ATOM 20 C UNK A 0 10.093 2.476 1.946 0.00 0.00 +0.013 A ATOM 21 C UNK A 0 9.010 2.337 1.071 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C UNK A 0 12.463 3.235 2.451 0.00 0.00 +0.417 C ATOM 23 F UNK A 0 12.878 4.528 2.558 0.00 0.00 -0.166 F ATOM 24 F UNK A 0 12.208 2.819 3.723 0.00 0.00 -0.166 F ATOM 25 F UNK A 0 13.550 2.526 2.037 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C UNK A 1 5.721 0.078 -2.474 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 5.961 -1.147 -1.619 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 7.245 -1.706 -1.526 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 7.474 -2.827 -0.727 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 6.423 -3.401 -0.013 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 5.144 -2.857 -0.100 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 4.914 -1.736 -0.900 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C UNK A 1 0.162 -0.845 0.685 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -2.147 -1.175 -0.091 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -1.840 -2.109 -0.347 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -1.279 -0.317 0.537 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -1.627 0.775 0.986 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -3.585 -0.939 -0.150 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -4.282 -2.261 0.220 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -5.587 -2.124 0.627 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.070 -1.242 0.479 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -3.723 -3.354 0.134 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -6.441 -3.288 0.860 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -7.005 -3.784 -0.469 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -7.423 -3.042 -1.352 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -7.047 -5.145 -0.501 0.00 0.00 -0.467 OA ATOM 47 C UNK A 1 -7.554 -5.687 -1.722 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -7.624 -2.908 1.755 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -8.236 -1.686 1.318 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -8.611 -1.837 0.428 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C UNK A 1 -4.021 -0.489 -1.552 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -3.851 1.014 -1.806 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.769 1.924 -0.977 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -6.263 1.703 -1.264 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -7.109 2.618 -0.469 0.00 0.00 -0.303 NA BRANCH 55 56 ATOM 56 C UNK A 1 -7.298 2.090 0.898 0.00 0.00 +0.081 C ATOM 57 C UNK A 1 -7.681 3.186 1.887 0.00 0.00 +0.020 C ENDBRANCH 55 56 BRANCH 55 59 ATOM 58 C UNK A 1 -8.318 3.815 -2.286 0.00 0.00 +0.020 C ATOM 59 C UNK A 1 -8.414 2.827 -1.127 0.00 0.00 +0.081 C ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 60 ATOM 60 C UNK A 1 0.337 -1.620 1.999 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -0.353 -2.997 2.067 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 0.185 -3.973 1.020 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -0.172 -3.595 3.465 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 26