REMARK Name = BDB017488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.253 -1.257 0.688 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.308 -0.939 0.867 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.351 -2.397 -0.088 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.389 -2.982 -0.392 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 7.855 1.499 2.564 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.577 1.251 2.091 0.00 0.00 -0.280 N ATOM 7 C LIG 1 6.120 0.121 1.246 0.00 0.00 +0.193 C ATOM 8 C LIG 1 4.620 0.153 1.424 0.00 0.00 -0.012 A ATOM 9 C LIG 1 4.254 1.240 2.221 0.00 0.00 -0.025 A ATOM 10 C LIG 1 2.925 1.505 2.503 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.951 0.653 1.974 0.00 0.00 +0.023 A ATOM 12 C LIG 1 2.303 -0.458 1.184 0.00 0.00 +0.034 A ATOM 13 C LIG 1 3.654 -0.710 0.918 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.462 1.989 2.677 0.00 0.00 +0.144 C ATOM 15 O LIG 1 8.035 2.297 3.486 0.00 0.00 -0.274 OA BRANCH 7 16 ATOM 16 C LIG 1 6.522 0.269 -0.247 0.00 0.00 +0.242 C ATOM 17 N LIG 1 6.349 -0.895 -0.976 0.00 0.00 -0.279 N ATOM 18 H LIG 1 6.070 -1.732 -0.470 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.022 1.306 -0.676 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 6.566 -1.114 -2.360 0.00 0.00 +0.105 A ATOM 21 C LIG 1 6.499 -2.450 -2.782 0.00 0.00 +0.147 A ATOM 22 F LIG 1 6.262 -3.410 -1.872 0.00 0.00 -0.203 F ATOM 23 C LIG 1 6.694 -2.822 -4.110 0.00 0.00 +0.040 A ATOM 24 C LIG 1 6.957 -1.844 -5.063 0.00 0.00 +0.006 A ATOM 25 C LIG 1 7.018 -0.509 -4.673 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.820 -0.148 -3.335 0.00 0.00 +0.147 A ATOM 27 F LIG 1 6.849 1.161 -3.060 0.00 0.00 -0.203 F ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 5 28 ATOM 28 C LIG 1 9.045 0.822 1.834 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 10.237 0.527 2.772 0.00 0.00 +0.023 C ATOM 30 C LIG 1 9.819 -0.434 3.908 0.00 0.00 +0.034 C ATOM 31 C LIG 1 10.954 -1.354 4.353 0.00 0.00 +0.160 C ATOM 32 O LIG 1 12.198 -0.674 4.307 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 12.600 -0.322 2.983 0.00 0.00 +0.160 C ATOM 34 C LIG 1 11.436 -0.071 2.025 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 10.091 2.789 0.642 0.00 0.00 +0.230 C ATOM 36 N LIG 1 9.339 1.630 0.644 0.00 0.00 -0.302 N ATOM 37 H LIG 1 8.595 1.635 -0.056 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 10.819 3.142 1.566 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 10.025 3.567 -0.699 0.00 0.00 +0.137 C ATOM 40 C LIG 1 11.041 2.939 -1.655 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 10.379 5.828 -1.600 0.00 0.00 +0.101 C ATOM 42 N LIG 1 10.244 4.999 -0.418 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 11.059 5.090 0.194 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 5 28 ENDBRANCH 1 12 BRANCH 3 44 ATOM 44 C LIG 1 -0.011 -3.002 -0.472 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 N LIG 1 -1.195 -2.169 -0.267 0.00 0.00 -0.306 N ATOM 46 H LIG 1 -2.001 -2.656 0.114 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -1.483 -1.180 -1.197 0.00 0.00 +0.225 C ATOM 48 O LIG 1 -0.619 -0.754 -1.959 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -2.930 -0.659 -1.205 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -3.929 -1.784 -1.372 0.00 0.00 -0.010 A ATOM 51 C LIG 1 -4.811 -1.860 -0.289 0.00 0.00 +0.041 A ATOM 52 C LIG 1 -5.776 -2.853 -0.269 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -5.875 -3.755 -1.347 0.00 0.00 -0.041 A ATOM 54 C LIG 1 -4.983 -3.654 -2.429 0.00 0.00 +0.004 A ATOM 55 N LIG 1 -4.511 -0.850 0.643 0.00 0.00 -0.269 N ATOM 56 C LIG 1 -5.121 -0.433 1.810 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -4.596 0.465 2.486 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -4.003 -2.667 -2.446 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -3.329 -0.103 0.173 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -3.126 0.403 -2.293 0.00 0.00 +0.027 C BRANCH 53 61 ATOM 61 C LIG 1 -6.951 -4.822 -1.347 0.00 0.00 +0.070 C BRANCH 61 62 ATOM 62 C LIG 1 -8.355 -4.288 -1.538 0.00 0.00 -0.043 A ATOM 63 C LIG 1 -9.353 -4.566 -0.590 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -10.654 -4.093 -0.775 0.00 0.00 +0.038 A ATOM 65 C LIG 1 -10.960 -3.348 -1.907 0.00 0.00 +0.123 A ATOM 66 F LIG 1 -12.210 -2.899 -2.083 0.00 0.00 -0.205 F ATOM 67 C LIG 1 -9.991 -3.066 -2.860 0.00 0.00 +0.038 A ATOM 68 C LIG 1 -8.691 -3.539 -2.679 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 53 61 BRANCH 56 69 ATOM 69 C LIG 1 -6.445 -1.032 2.300 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 N LIG 1 -7.557 -0.767 1.369 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -7.850 0.690 1.207 0.00 0.00 +0.085 C ATOM 72 C LIG 1 -9.235 1.134 1.768 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -9.530 0.502 3.067 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -8.744 0.700 3.688 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -9.647 -0.958 2.882 0.00 0.00 +0.065 C ATOM 76 C LIG 1 -9.352 -1.655 4.213 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -8.774 -1.524 1.721 0.00 0.00 +0.103 C BRANCH 71 78 ATOM 78 C LIG 1 -7.733 1.044 -0.304 0.00 0.00 +0.105 C BRANCH 78 79 ATOM 79 N LIG 1 -7.825 2.487 -0.600 0.00 0.00 -0.294 NA ATOM 80 C LIG 1 -6.606 3.236 -0.193 0.00 0.00 +0.079 C ATOM 81 C LIG 1 -7.029 4.329 0.796 0.00 0.00 +0.026 C ATOM 82 C LIG 1 -5.834 3.853 -1.384 0.00 0.00 +0.178 C ATOM 83 O LIG 1 -6.638 4.682 -2.228 0.00 0.00 -0.377 OA ATOM 84 C LIG 1 -7.958 4.165 -2.437 0.00 0.00 +0.175 C ATOM 85 C LIG 1 -8.123 2.694 -2.032 0.00 0.00 +0.113 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 17