REMARK Name = BDB048076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.276 -1.633 -3.128 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -2.001 -2.309 -1.456 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -1.831 -3.272 -1.731 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.110 -1.342 -1.851 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -1.052 -0.244 -1.292 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -2.799 -2.165 -0.236 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -3.729 -3.698 1.482 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -4.397 -2.956 1.656 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -3.018 -3.601 0.305 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -2.556 -4.588 -0.271 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -4.138 -5.021 1.982 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -5.446 -5.384 1.277 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -6.283 -4.553 0.931 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -6.765 -7.132 0.451 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -5.564 -6.728 1.107 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -4.390 -4.978 3.492 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -4.329 -6.284 4.058 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -4.417 -6.186 5.022 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -4.125 -1.446 -0.541 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -4.538 -0.419 0.523 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C UNK A 1 -3.681 0.854 0.572 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -3.781 1.750 -0.667 0.00 0.00 +0.081 C BRANCH 22 23 ATOM 23 N UNK A 1 -5.133 2.239 -0.973 0.00 0.00 -0.313 NA ATOM 24 H UNK A 1 -5.092 2.645 -1.909 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C UNK A 1 -5.616 3.264 -0.028 0.00 0.00 +0.060 C ATOM 26 C UNK A 1 -6.315 4.429 -0.792 0.00 0.00 +0.007 C ATOM 27 C UNK A 1 -6.708 5.522 0.223 0.00 0.00 +0.008 C ATOM 28 C UNK A 1 -7.691 4.954 1.260 0.00 0.00 -0.010 C ATOM 29 C UNK A 1 -8.953 4.451 0.538 0.00 0.00 +0.007 C ATOM 30 C UNK A 1 -8.579 3.357 -0.477 0.00 0.00 -0.010 C ATOM 31 C UNK A 1 -7.910 2.189 0.266 0.00 0.00 +0.008 C ATOM 32 C UNK A 1 -7.029 3.777 1.992 0.00 0.00 +0.008 C ATOM 33 C UNK A 1 -7.593 3.939 -1.504 0.00 0.00 +0.008 C ATOM 34 C UNK A 1 -6.636 2.676 0.986 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N UNK A 1 0.998 -0.916 -3.101 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 0.980 0.015 -3.499 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 1.949 -1.126 -2.126 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 1.834 -1.964 -1.231 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C UNK A 1 3.195 -0.217 -2.221 0.00 0.00 +0.156 C ATOM 40 C UNK A 1 3.872 -0.361 -3.581 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 N UNK A 1 4.089 -0.619 -1.139 0.00 0.00 -0.303 N ATOM 42 H UNK A 1 3.780 -1.423 -0.597 0.00 0.00 +0.149 HD ATOM 43 C UNK A 1 5.167 0.133 -0.731 0.00 0.00 +0.234 C ATOM 44 O UNK A 1 5.483 1.178 -1.292 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C UNK A 1 5.968 -0.492 0.435 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 N UNK A 1 7.302 0.109 0.542 0.00 0.00 -0.302 N ATOM 47 H UNK A 1 7.950 -0.161 -0.188 0.00 0.00 +0.150 HD ATOM 48 C UNK A 0 7.543 1.338 1.117 0.00 0.00 +0.231 C ATOM 49 O UNK A 0 6.703 2.001 1.723 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C UNK A 0 9.007 1.782 1.029 0.00 0.00 +0.200 C BRANCH 50 51 ATOM 51 N UNK A 0 9.075 3.231 1.004 0.00 0.00 -0.303 N ATOM 52 H UNK A 0 8.459 3.695 1.661 0.00 0.00 +0.150 HD ATOM 53 C UNK A 0 9.364 3.897 -0.169 0.00 0.00 +0.244 C ATOM 54 O UNK A 0 9.744 3.334 -1.189 0.00 0.00 -0.270 OA BRANCH 53 55 ATOM 55 C UNK A 0 9.170 5.374 -0.154 0.00 0.00 +0.037 A ATOM 56 C UNK A 0 8.905 6.025 -1.365 0.00 0.00 +0.013 A ATOM 57 C UNK A 0 8.732 7.410 -1.396 0.00 0.00 +0.001 A ATOM 58 C UNK A 0 8.830 8.150 -0.218 0.00 0.00 +0.000 A ATOM 59 C UNK A 0 9.104 7.509 0.990 0.00 0.00 +0.001 A ATOM 60 C UNK A 0 9.279 6.123 1.026 0.00 0.00 +0.013 A ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 61 ATOM 61 C UNK A 1 5.144 -0.548 1.736 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C UNK A 1 5.784 -1.414 2.799 0.00 0.00 -0.045 A ATOM 63 C UNK A 1 6.498 -0.833 3.854 0.00 0.00 +0.004 A ATOM 64 C UNK A 1 7.107 -1.633 4.822 0.00 0.00 +0.000 A ATOM 65 C UNK A 1 7.005 -3.020 4.746 0.00 0.00 +0.000 A ATOM 66 C UNK A 1 6.293 -3.608 3.703 0.00 0.00 +0.000 A ATOM 67 C UNK A 1 5.684 -2.811 2.733 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 45 61 ENDBRANCH 43 45 ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C UNK A 1 -0.227 -3.069 -3.693 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C UNK A 1 0.476 -4.165 -2.868 0.00 0.00 -0.015 C ATOM 70 C UNK A 1 1.925 -4.374 -3.322 0.00 0.00 +0.007 C ATOM 71 C UNK A 1 -0.266 -5.500 -3.021 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 26