REMARK Name = BDB042344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.434 0.097 -1.649 0.00 0.00 +0.097 A ATOM 2 N LIG 1 1.696 -0.802 -2.652 0.00 0.00 -0.133 NA ATOM 3 N LIG 1 0.578 -1.001 -3.336 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -0.379 -0.230 -2.783 0.00 0.00 -0.243 N ATOM 5 C LIG 1 0.100 0.444 -1.700 0.00 0.00 +0.135 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.689 -0.198 -3.396 0.00 0.00 +0.241 C BRANCH 6 7 ATOM 7 C LIG 1 -2.582 0.874 -2.811 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -3.596 0.496 -1.940 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -3.737 -0.855 -1.379 0.00 0.00 +0.126 C ATOM 10 C LIG 1 -4.796 -1.008 -0.247 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.215 -0.617 1.119 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.024 -0.306 -0.620 0.00 0.00 -0.295 NA ATOM 13 C LIG 1 -5.812 1.127 -0.911 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -4.393 1.554 -1.329 0.00 0.00 +0.123 C ATOM 15 O LIG 1 -2.381 2.059 -3.088 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.225 -0.492 0.208 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 -7.811 -1.936 0.361 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -9.312 -1.955 0.359 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -9.787 -3.348 0.540 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -9.180 -4.089 1.762 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -9.644 -5.545 1.787 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -7.706 -4.060 1.748 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -7.382 -4.598 0.944 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.225 -2.676 1.600 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -9.918 -1.043 1.356 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -11.435 -0.857 1.165 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -11.857 -0.257 -0.017 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -13.100 0.277 -0.270 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -13.185 0.763 -1.512 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -14.314 1.383 -1.967 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -14.375 1.733 -2.914 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -15.428 1.572 -1.177 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -15.323 1.087 0.243 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -16.439 2.107 -1.620 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.925 0.583 -2.303 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -11.323 1.923 -2.739 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.139 -0.332 -3.514 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -14.208 0.435 0.635 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -11.029 -0.102 -1.236 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -12.194 -1.178 2.084 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -16.498 1.347 1.144 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -16.418 2.693 1.835 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -16.878 3.852 1.189 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -16.778 5.097 1.814 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.223 5.183 3.084 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -16.126 6.379 3.682 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -15.760 4.049 3.740 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -15.852 2.804 3.115 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 49 ATOM 49 C LIG 1 2.509 0.595 -0.747 0.00 0.00 +0.143 C BRANCH 49 54 ATOM 50 N LIG 1 5.325 -1.069 1.384 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 4.490 -0.198 2.253 0.00 0.00 +0.068 C ATOM 52 C LIG 1 3.932 -1.017 3.426 0.00 0.00 +0.025 C ATOM 53 C LIG 1 3.396 0.601 1.492 0.00 0.00 +0.103 C ATOM 54 N LIG 1 2.536 -0.134 0.538 0.00 0.00 -0.294 NA ATOM 55 C LIG 1 2.999 -1.525 0.375 0.00 0.00 +0.100 C ATOM 56 C LIG 1 4.534 -1.669 0.283 0.00 0.00 +0.100 C BRANCH 50 57 ATOM 57 C LIG 1 6.518 -0.348 0.872 0.00 0.00 +0.105 C BRANCH 57 63 ATOM 58 C LIG 1 9.324 0.232 -3.163 0.00 0.00 +0.025 C ATOM 59 C LIG 1 8.527 -0.208 -1.937 0.00 0.00 +0.065 C ATOM 60 N LIG 1 8.548 -1.683 -1.838 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 9.498 -1.934 -1.554 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 7.663 -2.098 -0.719 0.00 0.00 +0.101 C ATOM 63 C LIG 1 7.781 -1.236 0.583 0.00 0.00 +0.085 C ATOM 64 N LIG 1 9.059 -0.470 0.516 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 9.083 0.453 -0.639 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 9.453 0.167 1.783 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 10.883 0.726 1.719 0.00 0.00 +0.234 C ATOM 68 N LIG 1 11.921 -0.190 1.606 0.00 0.00 -0.268 N ATOM 69 C LIG 1 13.260 0.097 1.478 0.00 0.00 +0.057 A ATOM 70 C LIG 1 13.999 -1.013 1.385 0.00 0.00 +0.048 A ATOM 71 N LIG 1 15.357 -0.963 1.246 0.00 0.00 -0.324 N ATOM 72 H LIG 1 15.909 -1.809 1.188 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 16.056 0.225 1.188 0.00 0.00 +0.253 A ATOM 74 C LIG 1 15.235 1.482 1.268 0.00 0.00 +0.023 A ATOM 75 O LIG 1 17.278 0.240 1.086 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 13.180 -2.268 1.454 0.00 0.00 +0.023 C ATOM 77 C LIG 1 13.311 -3.109 0.180 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.531 -3.107 2.687 0.00 0.00 +0.019 C ATOM 79 C LIG 1 13.898 1.384 1.428 0.00 0.00 +0.034 A ATOM 80 C LIG 1 11.754 -1.664 1.577 0.00 0.00 +0.126 C ATOM 81 O LIG 1 11.043 1.950 1.776 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 15.967 2.792 1.217 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 16.115 3.333 -0.188 0.00 0.00 -0.043 A ATOM 84 C LIG 1 15.153 4.210 -0.716 0.00 0.00 +0.007 A ATOM 85 C LIG 1 15.284 4.704 -2.015 0.00 0.00 +0.038 A ATOM 86 C LIG 1 16.371 4.316 -2.788 0.00 0.00 +0.123 A ATOM 87 F LIG 1 16.498 4.795 -4.034 0.00 0.00 -0.205 F ATOM 88 C LIG 1 17.328 3.439 -2.290 0.00 0.00 +0.038 A ATOM 89 C LIG 1 17.200 2.947 -0.990 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 50 57 ENDBRANCH 49 54 ENDBRANCH 1 49 TORSDOF 16