REMARK Name = BDB006015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.424 -1.048 -0.442 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.551 -2.028 0.070 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -2.976 -3.425 0.435 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.185 -1.709 0.243 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.660 -0.456 -0.103 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.543 0.501 -0.609 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -2.902 0.210 -0.772 0.00 0.00 +0.024 A ENDROOT BRANCH 1 19 ATOM 8 C LIG 1 -7.785 -1.122 0.824 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -9.097 -0.312 0.992 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -9.847 -0.574 1.946 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -9.379 0.749 0.168 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.717 1.167 -1.080 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -9.341 2.546 -1.388 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -10.014 2.973 -0.087 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -8.993 0.179 -2.225 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.782 -0.637 -2.656 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -6.956 -1.111 -1.553 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -5.603 -0.771 -1.579 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -4.810 -1.324 -0.599 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -5.154 -2.135 -0.092 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.173 -0.012 -2.451 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -10.486 1.647 0.500 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -7.640 -1.883 -0.505 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -6.702 -2.787 2.355 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -7.793 -2.054 1.969 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -8.628 -2.032 2.554 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -5.669 -2.815 1.688 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -6.874 -3.583 3.666 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -5.826 -3.082 4.659 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -6.948 -5.890 4.480 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -6.743 -5.016 3.337 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.821 -5.173 2.932 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -11.818 1.167 -0.126 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -12.871 2.043 0.039 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -12.816 2.751 0.757 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -11.932 0.108 -0.738 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -14.181 1.756 -0.528 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -15.247 2.535 0.231 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -15.378 3.928 0.100 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -16.357 4.623 0.813 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -17.212 3.936 1.674 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -17.090 2.555 1.821 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -16.109 1.859 1.112 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -14.242 1.990 -2.038 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -15.166 1.262 -2.808 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -15.249 1.449 -4.190 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -14.416 2.370 -4.823 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -13.502 3.107 -4.075 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -13.418 2.922 -2.694 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 1 19 BRANCH 5 50 ATOM 50 C LIG 1 0.775 -0.171 0.043 0.00 0.00 -0.018 A ATOM 51 C LIG 1 1.427 -0.312 1.276 0.00 0.00 +0.013 A ATOM 52 C LIG 1 2.807 -0.047 1.433 0.00 0.00 -0.029 A ATOM 53 C LIG 1 3.375 -0.213 2.817 0.00 0.00 +0.045 C ATOM 54 C LIG 1 3.571 0.338 0.311 0.00 0.00 +0.038 A ATOM 55 C LIG 1 2.917 0.478 -0.920 0.00 0.00 +0.024 A ATOM 56 C LIG 1 1.545 0.232 -1.051 0.00 0.00 +0.010 A BRANCH 54 57 ATOM 57 N LIG 1 4.974 0.539 0.442 0.00 0.00 -0.269 N ATOM 58 H LIG 1 5.374 0.228 1.314 0.00 0.00 +0.156 HD ATOM 59 C LIG 1 5.787 1.214 -0.444 0.00 0.00 +0.307 C ATOM 60 N LIG 1 7.151 1.229 -0.142 0.00 0.00 -0.283 N ATOM 61 C LIG 1 7.809 0.571 0.994 0.00 0.00 +0.141 C ATOM 62 C LIG 1 8.133 -0.912 0.763 0.00 0.00 +0.176 C ATOM 63 C LIG 1 9.455 -1.096 -0.011 0.00 0.00 +0.238 C ATOM 64 O LIG 1 10.467 -1.502 0.577 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 9.492 -0.818 -1.355 0.00 0.00 -0.285 N ATOM 66 C LIG 1 8.374 -0.471 -2.222 0.00 0.00 +0.078 C ATOM 67 C LIG 1 8.752 -1.169 -3.532 0.00 0.00 +0.025 C ATOM 68 C LIG 1 10.273 -1.046 -3.591 0.00 0.00 +0.034 C ATOM 69 C LIG 1 8.210 1.042 -2.417 0.00 0.00 +0.041 C ATOM 70 C LIG 1 10.716 -1.050 -2.123 0.00 0.00 +0.162 C ATOM 71 C LIG 1 8.043 1.845 -1.126 0.00 0.00 +0.111 C ATOM 72 O LIG 1 5.383 1.780 -1.460 0.00 0.00 -0.252 OA BRANCH 62 73 ATOM 73 N LIG 1 8.335 -1.614 2.036 0.00 0.00 -0.301 N ATOM 74 H LIG 1 9.278 -1.950 2.221 0.00 0.00 +0.150 HD ATOM 75 C LIG 1 7.302 -1.887 2.892 0.00 0.00 +0.230 C ATOM 76 O LIG 1 6.154 -1.516 2.653 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 C LIG 1 7.698 -2.684 4.150 0.00 0.00 +0.137 C ATOM 78 C LIG 1 7.770 -4.168 3.797 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 79 N LIG 1 6.712 -2.492 5.235 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 5.777 -2.613 4.832 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 6.794 -1.152 5.811 0.00 0.00 +0.101 C ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 62 73 BRANCH 70 82 ATOM 82 C LIG 1 11.754 0.066 -1.891 0.00 0.00 +0.234 C ATOM 83 N LIG 1 13.019 -0.274 -2.334 0.00 0.00 -0.303 N ATOM 84 H LIG 1 13.230 -1.262 -2.385 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 11.452 1.167 -1.439 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C LIG 1 14.191 0.593 -2.220 0.00 0.00 +0.134 C BRANCH 86 87 ATOM 87 C LIG 1 14.018 1.970 -2.861 0.00 0.00 -0.023 A ATOM 88 C LIG 1 14.426 3.165 -2.248 0.00 0.00 +0.006 A ATOM 89 C LIG 1 14.264 4.395 -2.895 0.00 0.00 +0.000 A ATOM 90 C LIG 1 13.705 4.453 -4.169 0.00 0.00 +0.000 A ATOM 91 C LIG 1 13.305 3.280 -4.799 0.00 0.00 +0.000 A ATOM 92 C LIG 1 13.466 2.052 -4.156 0.00 0.00 +0.006 A ENDBRANCH 86 87 BRANCH 86 93 ATOM 93 C LIG 1 14.815 0.504 -0.832 0.00 0.00 -0.023 A ATOM 94 C LIG 1 16.110 -0.025 -0.676 0.00 0.00 +0.006 A ATOM 95 C LIG 1 16.698 -0.137 0.587 0.00 0.00 +0.000 A ATOM 96 C LIG 1 16.000 0.276 1.718 0.00 0.00 +0.000 A ATOM 97 C LIG 1 14.722 0.811 1.588 0.00 0.00 +0.000 A ATOM 98 C LIG 1 14.136 0.924 0.324 0.00 0.00 +0.006 A ENDBRANCH 86 93 ENDBRANCH 83 86 ENDBRANCH 70 82 ENDBRANCH 54 57 ENDBRANCH 5 50 TORSDOF 17