REMARK Name = BDB060246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 0.774 1.160 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.731 1.031 0.091 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.947 0.627 1.135 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -2.334 0.047 1.878 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.283 1.595 -0.909 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.235 0.738 0.256 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -6.180 2.085 -0.478 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.954 1.518 -0.748 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.427 1.784 -1.573 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.770 1.863 0.581 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.725 3.010 -1.615 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -9.123 2.450 -1.388 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -8.107 3.372 -1.337 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -8.347 4.355 -1.186 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.939 1.294 -1.780 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -10.509 2.957 -0.891 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -12.100 1.368 -1.905 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -11.340 1.753 -0.813 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -10.929 0.996 -0.278 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -12.563 2.170 -2.711 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -12.348 -0.152 -1.983 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -9.346 -2.394 -2.655 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -10.785 -1.948 -2.683 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -11.026 -0.801 -1.963 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -10.212 -0.189 -1.845 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -11.648 -2.557 -3.305 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -13.224 -0.584 -0.792 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -13.787 -2.016 -0.862 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -14.464 -2.368 0.469 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -14.788 -2.197 -2.001 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 -10.496 3.680 0.455 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -9.328 3.313 1.315 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -8.495 4.098 1.740 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -9.229 1.983 1.510 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -8.254 1.841 1.640 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -5.821 4.257 -1.731 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 -6.214 5.223 -2.853 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 -7.213 6.253 -2.377 0.00 0.00 +0.305 C ATOM 39 O LIG 1 -8.312 5.967 -1.917 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.792 7.532 -2.482 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -5.902 7.654 -2.865 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 -4.564 -0.754 0.160 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 -4.179 -1.390 -1.180 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 -4.533 -2.857 -1.218 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -5.091 -3.468 -0.326 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.165 -3.450 -2.378 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -3.727 -2.855 -3.015 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 0.022 -0.181 2.256 0.00 0.00 +0.236 C ATOM 49 N LIG 1 1.374 -0.167 2.485 0.00 0.00 -0.305 N ATOM 50 H LIG 1 1.895 0.655 2.162 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.744 -0.948 2.846 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 1.946 -0.957 3.558 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 3.469 -0.928 3.474 0.00 0.00 +0.231 C ATOM 54 N LIG 1 4.052 -2.171 3.316 0.00 0.00 -0.302 N ATOM 55 H LIG 1 3.478 -2.864 2.841 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 4.112 0.118 3.520 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 5.487 -2.268 3.047 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 5.686 -2.119 1.531 0.00 0.00 +0.234 C ATOM 59 N LIG 1 6.811 -1.425 1.179 0.00 0.00 -0.302 N ATOM 60 H LIG 1 7.447 -1.077 1.889 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 4.912 -2.615 0.713 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 7.269 -1.277 -0.197 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 8.759 -0.883 -0.122 0.00 0.00 +0.234 C ATOM 64 N LIG 1 9.416 -0.803 -1.327 0.00 0.00 -0.302 N ATOM 65 H LIG 1 8.914 -0.876 -2.202 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 9.339 -0.691 0.949 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 10.786 -0.293 -1.409 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 10.910 0.335 -2.809 0.00 0.00 +0.231 C ATOM 69 O LIG 1 10.102 0.119 -3.712 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 11.972 1.164 -3.015 0.00 0.00 -0.328 N ATOM 71 H LIG 1 12.489 1.569 -2.249 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 12.018 1.643 -3.903 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 11.788 -1.431 -1.171 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 13.252 -1.010 -0.933 0.00 0.00 -0.015 C ATOM 75 C LIG 1 13.410 -0.064 0.263 0.00 0.00 +0.007 C ATOM 76 C LIG 1 14.119 -2.259 -0.714 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 6.417 -0.285 -1.012 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 6.552 1.168 -0.619 0.00 0.00 -0.045 A ATOM 79 C LIG 1 7.304 2.047 -1.413 0.00 0.00 +0.004 A ATOM 80 C LIG 1 7.448 3.387 -1.048 0.00 0.00 +0.000 A ATOM 81 C LIG 1 6.844 3.863 0.111 0.00 0.00 +0.000 A ATOM 82 C LIG 1 6.091 2.999 0.905 0.00 0.00 +0.000 A ATOM 83 C LIG 1 5.940 1.660 0.540 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 6.031 -3.626 3.518 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 7.500 -3.836 3.245 0.00 0.00 -0.045 A ATOM 86 C LIG 1 7.910 -4.718 2.234 0.00 0.00 +0.004 A ATOM 87 C LIG 1 9.268 -4.903 1.958 0.00 0.00 +0.013 A ATOM 88 C LIG 1 10.234 -4.191 2.680 0.00 0.00 +0.037 A ATOM 89 C LIG 1 9.827 -3.319 3.696 0.00 0.00 +0.013 A ATOM 90 C LIG 1 8.469 -3.145 3.981 0.00 0.00 +0.004 A BRANCH 88 91 ATOM 91 C LIG 1 11.693 -4.350 2.429 0.00 0.00 +0.242 C ATOM 92 O LIG 1 12.535 -3.950 3.224 0.00 0.00 -0.270 OA ATOM 93 N LIG 1 12.075 -4.944 1.259 0.00 0.00 -0.325 N ATOM 94 H LIG 1 11.457 -5.043 0.470 0.00 0.00 +0.145 HD ATOM 95 H LIG 1 13.069 -4.941 1.071 0.00 0.00 +0.145 HD ENDBRANCH 88 91 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 96 ATOM 96 C LIG 1 -0.034 2.236 1.351 0.00 0.00 +0.141 C ATOM 97 C LIG 1 -0.462 2.847 2.679 0.00 0.00 +0.040 C BRANCH 96 98 ATOM 98 O LIG 1 1.394 2.321 1.254 0.00 0.00 -0.390 OA ATOM 99 H LIG 1 1.604 3.183 0.836 0.00 0.00 +0.210 HD ENDBRANCH 96 98 ENDBRANCH 1 96 TORSDOF 40