REMARK Name = BDB048066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.388 -1.518 0.803 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.431 -1.187 1.760 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -0.194 -1.325 0.140 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -0.095 -1.321 -1.088 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.027 -1.117 1.056 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.980 0.254 1.718 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.222 -1.263 0.232 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.101 -1.113 -0.766 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.448 -1.589 0.755 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 3.629 -1.786 1.957 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.570 -1.757 -0.282 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 5.844 -1.670 0.431 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 5.836 -2.001 1.392 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.830 -0.791 0.047 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 6.757 -0.088 -0.961 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.076 -0.825 0.936 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 8.858 0.381 0.725 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 9.023 0.610 -0.248 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 8.767 1.435 1.609 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 8.178 1.365 2.682 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 9.405 2.713 1.183 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 10.462 2.747 0.264 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 11.032 3.970 -0.101 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 10.555 5.158 0.453 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 9.513 5.128 1.378 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 8.941 3.909 1.746 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 4.394 -3.116 -0.982 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.459 -3.444 -2.004 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 6.247 -4.595 -1.858 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 7.229 -4.908 -2.800 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 7.431 -4.077 -3.899 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.650 -2.935 -4.059 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 5.667 -2.621 -3.119 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 -2.656 -1.459 0.083 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -4.234 0.250 -0.702 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -4.569 -0.470 -1.348 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -3.236 -0.034 0.196 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.840 0.780 1.030 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.985 1.486 -0.652 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -6.470 2.502 1.026 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.240 3.360 0.536 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -6.105 1.325 0.400 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -6.662 0.254 0.633 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -7.679 2.544 1.864 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.875 2.904 0.988 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.790 3.535 -0.062 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -11.202 2.758 0.780 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -10.035 2.470 1.552 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -7.529 3.600 2.957 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -6.466 3.261 3.849 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -5.730 2.920 3.306 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 -5.628 1.823 -2.003 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.642 2.209 -3.109 0.00 0.00 +0.003 C BRANCH 53 54 ATOM 54 C UNK A 1 -3.738 1.111 -3.686 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -4.473 -0.129 -4.204 0.00 0.00 +0.077 C BRANCH 55 56 ATOM 56 N UNK A 1 -4.601 -1.163 -3.171 0.00 0.00 -0.330 NA ATOM 57 H UNK A 1 -3.686 -1.615 -3.082 0.00 0.00 +0.118 HD ATOM 58 H UNK A 1 -5.212 -1.898 -3.536 0.00 0.00 +0.118 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 59 ATOM 59 C UNK A 1 -3.640 -2.554 0.526 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 1 -3.771 -2.834 2.039 0.00 0.00 -0.015 C ATOM 61 C UNK A 1 -4.292 -1.643 2.840 0.00 0.00 +0.007 C ATOM 62 C UNK A 1 -4.702 -4.033 2.253 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 25