REMARK Name = BDB015285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.795 0.728 -2.297 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.843 0.760 -1.269 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.524 0.872 -1.554 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.962 0.947 -2.884 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.001 0.898 -3.912 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.368 0.782 -3.625 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 4.151 1.121 -2.792 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.792 1.632 -3.586 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.229 0.576 -1.914 0.00 0.00 +0.248 C ATOM 10 O LIG 1 3.478 0.005 -0.857 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 10.383 -1.283 0.218 0.00 0.00 +0.237 C ATOM 12 N LIG 1 9.740 -0.389 -0.617 0.00 0.00 -0.284 N ATOM 13 C LIG 1 10.484 0.758 -1.166 0.00 0.00 +0.167 C ATOM 14 C LIG 1 9.900 1.125 -2.549 0.00 0.00 +0.067 C ATOM 15 C LIG 1 8.387 1.149 -2.569 0.00 0.00 -0.040 A ATOM 16 C LIG 1 7.652 0.520 -1.552 0.00 0.00 -0.025 A ATOM 17 C LIG 1 6.244 0.509 -1.607 0.00 0.00 +0.028 A ATOM 18 C LIG 1 5.561 1.101 -2.670 0.00 0.00 +0.034 A ATOM 19 C LIG 1 6.307 1.713 -3.686 0.00 0.00 +0.023 A ATOM 20 C LIG 1 7.705 1.732 -3.642 0.00 0.00 +0.006 A ATOM 21 C LIG 1 8.338 -0.107 -0.369 0.00 0.00 +0.144 C ATOM 22 O LIG 1 11.171 -0.911 1.093 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 10.551 1.995 -0.228 0.00 0.00 +0.234 C ATOM 24 N LIG 1 11.199 1.748 0.964 0.00 0.00 -0.305 N ATOM 25 H LIG 1 11.286 0.765 1.217 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 10.129 3.104 -0.549 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 11.265 2.694 2.067 0.00 0.00 +0.129 C BRANCH 27 28 ATOM 28 C LIG 1 12.199 3.852 1.768 0.00 0.00 -0.025 A ATOM 29 C LIG 1 13.581 3.672 1.946 0.00 0.00 +0.005 A ATOM 30 C LIG 1 14.482 4.702 1.663 0.00 0.00 +0.000 A ATOM 31 C LIG 1 14.015 5.925 1.192 0.00 0.00 +0.000 A ATOM 32 C LIG 1 12.652 6.120 1.006 0.00 0.00 +0.000 A ATOM 33 C LIG 1 11.752 5.092 1.292 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 9.864 3.078 2.606 0.00 0.00 +0.186 C BRANCH 34 35 ATOM 35 O LIG 1 9.102 1.927 3.011 0.00 0.00 -0.381 OA ATOM 36 C LIG 1 9.445 1.466 4.308 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 10.200 -2.789 -0.135 0.00 0.00 +0.164 C BRANCH 37 39 ATOM 38 C LIG 1 12.345 -3.036 -1.362 0.00 0.00 +0.230 C ATOM 39 N LIG 1 11.604 -3.228 -0.210 0.00 0.00 -0.302 N ATOM 40 H LIG 1 12.115 -3.160 0.663 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 11.851 -2.640 -2.418 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 13.857 -3.301 -1.186 0.00 0.00 +0.137 C ATOM 43 C LIG 1 14.528 -1.969 -0.850 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 15.794 -4.170 -2.413 0.00 0.00 +0.101 C ATOM 45 N LIG 1 14.356 -3.956 -2.405 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 14.075 -3.395 -3.213 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 37 39 BRANCH 37 47 ATOM 47 C LIG 1 9.371 -3.658 0.878 0.00 0.00 -0.011 C ATOM 48 C LIG 1 9.326 -3.055 2.292 0.00 0.00 +0.013 C ATOM 49 C LIG 1 7.924 -3.836 0.373 0.00 0.00 +0.013 C ATOM 50 C LIG 1 9.957 -5.088 0.998 0.00 0.00 +0.013 C ENDBRANCH 37 47 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 -2.408 1.040 -3.297 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -3.358 1.079 -2.288 0.00 0.00 -0.281 N ATOM 53 H LIG 1 -3.041 1.117 -1.331 0.00 0.00 +0.155 HD ATOM 54 O LIG 1 -2.653 1.088 -4.498 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -4.766 1.059 -2.435 0.00 0.00 +0.034 A ATOM 56 C LIG 1 -5.538 1.129 -1.262 0.00 0.00 +0.028 A ATOM 57 C LIG 1 -6.947 1.080 -1.302 0.00 0.00 -0.025 A ATOM 58 C LIG 1 -7.738 1.151 -0.011 0.00 0.00 +0.144 C ATOM 59 N LIG 1 -9.191 1.263 -0.187 0.00 0.00 -0.284 N ATOM 60 C LIG 1 -9.749 0.474 -1.308 0.00 0.00 +0.167 C ATOM 61 C LIG 1 -9.091 0.899 -2.629 0.00 0.00 +0.067 C ATOM 62 C LIG 1 -9.901 1.859 0.849 0.00 0.00 +0.237 C ATOM 63 O LIG 1 -9.319 2.270 1.863 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -7.587 0.939 -2.540 0.00 0.00 -0.040 A ATOM 65 C LIG 1 -6.823 0.876 -3.710 0.00 0.00 +0.006 A ATOM 66 C LIG 1 -5.425 0.936 -3.656 0.00 0.00 +0.023 A BRANCH 60 67 ATOM 67 C LIG 1 -9.649 -1.065 -1.111 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.131 -1.539 0.099 0.00 0.00 -0.305 N ATOM 69 H LIG 1 -10.731 -0.925 0.649 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 -9.279 -1.816 -2.013 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 -10.403 -2.969 0.272 0.00 0.00 +0.129 C BRANCH 71 72 ATOM 72 C LIG 1 -11.760 -3.306 -0.351 0.00 0.00 -0.025 A ATOM 73 C LIG 1 -12.977 -2.956 0.256 0.00 0.00 +0.005 A ATOM 74 C LIG 1 -14.193 -3.265 -0.353 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -14.217 -3.903 -1.591 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -13.020 -4.244 -2.216 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -11.804 -3.943 -1.602 0.00 0.00 +0.005 A ENDBRANCH 71 72 BRANCH 71 78 ATOM 78 C LIG 1 -10.277 -3.378 1.757 0.00 0.00 +0.186 C BRANCH 78 79 ATOM 79 O LIG 1 -10.300 -4.802 1.892 0.00 0.00 -0.381 OA ATOM 80 C LIG 1 -10.303 -5.210 3.253 0.00 0.00 +0.194 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 68 71 ENDBRANCH 60 67 BRANCH 62 81 ATOM 81 C LIG 1 -11.440 2.053 0.735 0.00 0.00 +0.164 C BRANCH 81 82 ATOM 82 N LIG 1 -11.982 1.860 2.083 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -11.912 2.629 2.742 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 -12.063 0.600 2.636 0.00 0.00 +0.230 C ATOM 85 O LIG 1 -11.792 -0.407 1.986 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 -12.524 0.574 4.109 0.00 0.00 +0.137 C ATOM 87 C LIG 1 -12.239 -0.782 4.758 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 -13.939 0.997 4.227 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 -14.208 0.933 5.211 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 -14.873 0.189 3.442 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 91 ATOM 91 C LIG 1 -11.847 3.441 0.144 0.00 0.00 -0.011 C ATOM 92 C LIG 1 -13.389 3.551 0.119 0.00 0.00 +0.013 C ATOM 93 C LIG 1 -11.281 4.624 0.962 0.00 0.00 +0.013 C ATOM 94 C LIG 1 -11.350 3.588 -1.306 0.00 0.00 +0.013 C ENDBRANCH 81 91 ENDBRANCH 62 81 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 24