REMARK Name = BDB060235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.588 1.366 -1.294 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.027 1.314 -1.517 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.458 0.404 -1.368 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.795 2.401 -1.138 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.353 3.544 -1.105 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.244 2.050 -0.768 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 4.208 0.872 0.115 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.302 0.615 0.512 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.322 0.512 0.847 0.00 0.00 +0.234 C ATOM 10 O LIG 1 6.405 1.076 0.729 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.105 -0.706 1.770 0.00 0.00 +0.165 C ATOM 12 N LIG 1 6.347 -1.152 2.410 0.00 0.00 -0.286 N ATOM 13 C LIG 1 7.410 -1.795 1.825 0.00 0.00 +0.237 C ATOM 14 O LIG 1 8.398 -2.133 2.493 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 6.410 -0.711 3.800 0.00 0.00 +0.145 C ATOM 16 C LIG 1 5.150 0.122 4.010 0.00 0.00 +0.186 C ATOM 17 F LIG 1 5.422 1.432 3.744 0.00 0.00 -0.244 F ATOM 18 C LIG 1 4.184 -0.383 2.949 0.00 0.00 +0.070 C BRANCH 13 19 ATOM 19 C LIG 1 7.361 -2.156 0.322 0.00 0.00 +0.170 C BRANCH 19 20 ATOM 20 N LIG 1 8.751 -2.015 -0.137 0.00 0.00 -0.302 N ATOM 21 H LIG 1 9.464 -2.202 0.560 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 9.084 -1.344 -1.289 0.00 0.00 +0.234 C ATOM 23 O LIG 1 8.245 -0.971 -2.114 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 10.588 -1.050 -1.464 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 N LIG 1 10.779 -0.728 -2.876 0.00 0.00 -0.304 N ATOM 26 H LIG 1 9.971 -0.351 -3.366 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 11.993 -0.852 -3.501 0.00 0.00 +0.211 C ATOM 28 O LIG 1 13.003 -1.270 -2.946 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 11.976 -0.467 -4.954 0.00 0.00 +0.109 C ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 11.005 0.130 -0.560 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 11.657 -0.296 0.776 0.00 0.00 -0.015 C ATOM 32 C LIG 1 11.654 0.875 1.763 0.00 0.00 +0.007 C ATOM 33 C LIG 1 13.093 -0.784 0.566 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 22 24 ENDBRANCH 19 20 BRANCH 19 34 ATOM 34 C LIG 1 6.890 -3.601 0.149 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 5.641 -3.693 -0.675 0.00 0.00 +0.307 C ATOM 36 O LIG 1 4.783 -2.843 -0.829 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 5.493 -4.916 -1.225 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 4.658 -4.861 -1.731 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 39 ATOM 39 C LIG 1 5.126 1.869 -2.014 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 4.938 0.542 -2.758 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 5.871 0.433 -3.929 0.00 0.00 +0.305 C ATOM 42 O LIG 1 6.388 1.351 -4.541 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 6.056 -0.841 -4.315 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 6.713 -0.770 -5.035 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 0.393 0.993 0.200 0.00 0.00 +0.234 C ATOM 46 N LIG 1 -0.792 1.415 0.759 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -1.205 2.249 0.359 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 1.240 0.341 0.828 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -1.014 1.229 2.193 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -2.377 1.757 2.657 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -3.310 1.909 1.647 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -3.189 1.260 0.873 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -2.630 1.968 3.840 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -4.685 2.289 1.961 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -5.598 1.046 1.942 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -6.867 1.271 2.428 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -7.140 2.229 2.613 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -5.235 -0.030 1.468 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -7.957 0.304 2.222 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -8.619 0.617 0.852 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -9.609 -0.251 0.453 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -9.943 -0.945 1.116 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -8.289 1.590 0.162 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -10.492 0.014 -0.693 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -11.588 0.957 -0.153 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -12.648 0.576 0.326 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -11.263 2.284 -0.149 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -11.914 2.931 0.276 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -10.316 2.601 -0.319 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -11.070 -1.316 -1.202 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -11.697 -1.311 -2.612 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -12.866 -0.338 -2.771 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -10.659 -1.069 -3.706 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -8.964 0.436 3.381 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -9.857 -0.765 3.573 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -11.242 -0.660 3.392 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -12.059 -1.782 3.537 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -11.500 -3.017 3.861 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -10.128 -3.129 4.060 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -9.308 -2.007 3.920 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -5.195 3.368 0.997 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -5.317 2.913 -0.455 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -6.187 3.882 -1.214 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -5.835 5.009 -1.525 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -7.429 3.405 -1.493 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -7.643 2.566 -1.018 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 88 ATOM 87 C LIG 1 -0.016 0.665 -3.658 0.00 0.00 +0.006 C ATOM 88 C LIG 1 -0.163 0.366 -2.174 0.00 0.00 +0.028 C ENDBRANCH 1 88 TORSDOF 35