REMARK Name = BDB042216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.839 0.725 -1.701 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -0.995 0.314 -2.741 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.393 0.444 -2.626 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.960 0.980 -1.463 0.00 0.00 -0.033 A ATOM 5 C LIG 1 0.114 1.353 -0.406 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.270 1.229 -0.525 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.451 1.196 -1.338 0.00 0.00 +0.119 C BRANCH 7 8 ATOM 8 N LIG 1 3.053 0.347 -0.307 0.00 0.00 -0.295 NA ATOM 9 C LIG 1 4.240 0.980 0.282 0.00 0.00 +0.103 C ATOM 10 C LIG 1 5.094 0.018 1.153 0.00 0.00 +0.068 C ATOM 11 C LIG 1 4.328 -0.441 2.400 0.00 0.00 +0.025 C ATOM 12 N LIG 1 5.566 -1.190 0.424 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 4.846 -1.367 -0.856 0.00 0.00 +0.100 C ATOM 14 C LIG 1 3.338 -1.022 -0.778 0.00 0.00 +0.100 C BRANCH 12 15 ATOM 15 C LIG 1 7.026 -1.165 0.198 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 7.854 -1.468 1.489 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.329 -1.231 1.374 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 9.944 -1.472 2.716 0.00 0.00 +0.103 C ATOM 19 C LIG 1 9.440 -2.745 3.460 0.00 0.00 +0.065 C ATOM 20 C LIG 1 8.635 -2.398 4.716 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.685 -3.649 2.576 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 9.322 -3.896 1.816 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.556 -2.939 1.938 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.625 0.155 0.931 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 11.123 0.501 0.973 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.925 -0.045 -0.020 0.00 0.00 -0.268 N ATOM 27 C LIG 1 13.261 0.209 -0.225 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.736 -0.461 -1.279 0.00 0.00 +0.048 A ATOM 29 N LIG 1 15.035 -0.335 -1.683 0.00 0.00 -0.324 N ATOM 30 H LIG 1 15.391 -0.849 -2.479 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 15.938 0.490 -1.045 0.00 0.00 +0.253 A ATOM 32 C LIG 1 15.412 1.260 0.135 0.00 0.00 +0.023 A ATOM 33 O LIG 1 17.101 0.576 -1.423 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.701 -1.323 -1.940 0.00 0.00 +0.023 C ATOM 35 C LIG 1 12.443 -0.893 -3.388 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.072 -2.808 -1.876 0.00 0.00 +0.019 C ATOM 37 C LIG 1 14.128 1.086 0.511 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.469 -1.017 -1.042 0.00 0.00 +0.126 C ATOM 39 O LIG 1 11.532 1.253 1.862 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 16.373 2.155 0.863 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 16.393 3.568 0.321 0.00 0.00 -0.043 A ATOM 42 C LIG 1 15.535 4.547 0.850 0.00 0.00 +0.007 A ATOM 43 C LIG 1 15.545 5.845 0.339 0.00 0.00 +0.038 A ATOM 44 C LIG 1 16.407 6.165 -0.703 0.00 0.00 +0.123 A ATOM 45 F LIG 1 16.416 7.413 -1.191 0.00 0.00 -0.205 F ATOM 46 C LIG 1 17.258 5.210 -1.247 0.00 0.00 +0.038 A ATOM 47 C LIG 1 17.251 3.911 -0.737 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 48 ATOM 48 C LIG 1 -3.343 0.658 -1.851 0.00 0.00 +0.119 C BRANCH 48 53 ATOM 49 N LIG 1 -5.911 -2.627 -0.631 0.00 0.00 -0.296 NA ATOM 50 C LIG 1 -6.104 -1.977 -1.957 0.00 0.00 +0.068 C ATOM 51 C LIG 1 -5.716 -2.949 -3.084 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.353 -0.625 -2.108 0.00 0.00 +0.103 C ATOM 53 N LIG 1 -3.904 -0.703 -1.821 0.00 0.00 -0.295 NA ATOM 54 C LIG 1 -3.688 -1.353 -0.510 0.00 0.00 +0.100 C ATOM 55 C LIG 1 -4.455 -2.690 -0.343 0.00 0.00 +0.100 C BRANCH 49 56 ATOM 56 C LIG 1 -6.597 -1.895 0.468 0.00 0.00 +0.105 C BRANCH 56 62 ATOM 57 C LIG 1 -10.844 -2.763 2.950 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -9.313 -2.755 2.986 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -8.746 -3.759 2.074 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -9.246 -4.642 2.151 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -8.754 -3.305 0.675 0.00 0.00 +0.101 C ATOM 62 C LIG 1 -8.158 -1.889 0.431 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -8.654 -0.844 1.376 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -8.703 -1.348 2.758 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 -9.905 -0.204 0.932 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -9.677 0.803 -0.212 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -10.667 1.741 -0.486 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -11.938 1.956 -0.004 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -12.464 3.074 -0.525 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -13.700 3.531 -0.168 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -14.063 4.400 -0.541 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -14.496 2.891 0.754 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -13.968 1.585 1.276 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -15.567 3.363 1.117 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -11.556 3.761 -1.502 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -12.175 3.827 -2.902 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -11.153 5.161 -1.026 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.736 1.173 0.903 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -10.350 2.794 -1.476 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -8.637 0.802 -0.886 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -14.853 0.817 2.216 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -15.914 0.005 1.506 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -17.208 0.522 1.337 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -18.187 -0.218 0.671 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -17.870 -1.472 0.167 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -18.808 -2.182 -0.475 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -16.594 -2.002 0.316 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -15.614 -1.264 0.984 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 49 56 ENDBRANCH 48 53 ENDBRANCH 1 48 TORSDOF 16