REMARK Name = BDB055127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.549 1.158 -1.187 0.00 0.00 +0.068 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.540 0.151 -1.181 0.00 0.00 +0.083 A ATOM 3 N LIG 1 0.553 -0.910 -2.046 0.00 0.00 -0.135 NA ATOM 4 N LIG 1 1.688 -1.574 -1.866 0.00 0.00 -0.065 NA ATOM 5 N LIG 1 2.383 -0.933 -0.912 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.677 0.114 -0.405 0.00 0.00 +0.133 A BRANCH 5 7 ATOM 7 C LIG 1 3.747 -1.311 -0.600 0.00 0.00 +0.151 C BRANCH 7 8 ATOM 8 C LIG 1 4.775 -0.933 -1.695 0.00 0.00 +0.040 C ATOM 9 C LIG 1 6.219 -1.246 -1.255 0.00 0.00 +0.164 C ATOM 10 C LIG 1 6.723 -0.275 -0.172 0.00 0.00 +0.237 C ATOM 11 O LIG 1 6.624 -0.497 1.032 0.00 0.00 -0.274 OA ATOM 12 N LIG 1 7.247 0.899 -0.724 0.00 0.00 -0.285 N ATOM 13 C LIG 1 6.290 1.990 -0.847 0.00 0.00 +0.077 C ATOM 14 C LIG 1 6.431 2.787 0.472 0.00 0.00 +0.025 C ATOM 15 C LIG 1 7.795 2.383 1.048 0.00 0.00 +0.034 C ATOM 16 C LIG 1 4.835 1.615 -1.142 0.00 0.00 +0.023 C ATOM 17 C LIG 1 8.393 1.480 -0.026 0.00 0.00 +0.162 C ATOM 18 C LIG 1 4.653 0.529 -2.211 0.00 0.00 +0.009 C BRANCH 17 19 ATOM 19 C LIG 1 9.526 0.532 0.419 0.00 0.00 +0.234 C ATOM 20 N LIG 1 10.597 1.188 0.985 0.00 0.00 -0.303 N ATOM 21 H LIG 1 10.613 2.196 1.021 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 9.505 -0.685 0.249 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 11.864 0.502 1.206 0.00 0.00 +0.134 C BRANCH 23 24 ATOM 24 C LIG 1 12.605 1.173 2.364 0.00 0.00 -0.023 A ATOM 25 C LIG 1 13.891 1.722 2.248 0.00 0.00 +0.006 A ATOM 26 C LIG 1 14.518 2.311 3.349 0.00 0.00 +0.000 A ATOM 27 C LIG 1 13.880 2.350 4.587 0.00 0.00 +0.000 A ATOM 28 C LIG 1 12.605 1.810 4.723 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.972 1.228 3.623 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 12.626 0.400 -0.116 0.00 0.00 -0.023 A ATOM 31 C LIG 1 13.199 -0.824 -0.504 0.00 0.00 +0.006 A ATOM 32 C LIG 1 13.898 -0.939 -1.712 0.00 0.00 +0.000 A ATOM 33 C LIG 1 14.024 0.165 -2.553 0.00 0.00 +0.000 A ATOM 34 C LIG 1 13.461 1.385 -2.188 0.00 0.00 +0.000 A ATOM 35 C LIG 1 12.771 1.504 -0.978 0.00 0.00 +0.006 A ENDBRANCH 23 30 ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 9 36 ATOM 36 N LIG 1 6.393 -2.604 -0.749 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.630 -2.675 0.237 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.820 -3.609 -1.594 0.00 0.00 +0.231 C ATOM 39 O LIG 1 6.838 -3.478 -2.819 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 7.277 -4.900 -0.873 0.00 0.00 +0.140 C BRANCH 40 41 ATOM 41 N LIG 1 7.425 -6.015 -1.837 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 7.834 -5.621 -2.690 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 6.132 -6.587 -2.192 0.00 0.00 +0.101 C ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 8.600 -4.669 -0.121 0.00 0.00 +0.025 C ATOM 45 C LIG 1 9.774 -4.238 -0.997 0.00 0.00 +0.006 C ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 9 36 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -1.639 0.849 -0.167 0.00 0.00 +0.102 C BRANCH 46 49 ATOM 47 N LIG 1 -3.704 1.675 0.737 0.00 0.00 -0.315 N ATOM 48 H LIG 1 -3.784 0.744 1.146 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -2.631 1.986 -0.055 0.00 0.00 +0.213 C ATOM 50 O LIG 1 -2.475 3.079 -0.587 0.00 0.00 -0.276 OA BRANCH 47 51 ATOM 51 C LIG 1 -4.751 2.605 1.073 0.00 0.00 +0.110 C BRANCH 51 53 ATOM 52 C LIG 1 -6.798 1.304 0.126 0.00 0.00 +0.164 C ATOM 53 C LIG 1 -5.992 2.609 0.160 0.00 0.00 +0.035 C ATOM 54 C LIG 1 -5.737 3.109 -1.270 0.00 0.00 +0.009 C ATOM 55 C LIG 1 -6.825 4.081 -1.710 0.00 0.00 +0.023 C ATOM 56 C LIG 1 -8.303 3.679 -1.595 0.00 0.00 +0.077 C ATOM 57 C LIG 1 -8.952 3.208 -2.906 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -10.299 2.607 -2.463 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -10.222 2.606 -0.932 0.00 0.00 +0.162 C ATOM 60 N LIG 1 -8.779 2.697 -0.612 0.00 0.00 -0.285 N ATOM 61 C LIG 1 -8.123 1.448 -0.664 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -8.613 0.469 -1.240 0.00 0.00 -0.274 OA BRANCH 59 63 ATOM 63 C LIG 1 -11.084 1.567 -0.192 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.704 1.400 1.124 0.00 0.00 -0.303 N ATOM 65 H LIG 1 -9.932 1.964 1.445 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -12.079 1.063 -0.697 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -11.431 0.648 2.135 0.00 0.00 +0.134 C BRANCH 67 68 ATOM 68 C LIG 1 -12.745 1.343 2.488 0.00 0.00 -0.023 A ATOM 69 C LIG 1 -12.765 2.305 3.512 0.00 0.00 +0.006 A ATOM 70 C LIG 1 -13.953 2.959 3.855 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -15.129 2.674 3.169 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -15.123 1.734 2.141 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -13.939 1.075 1.799 0.00 0.00 +0.006 A ENDBRANCH 67 68 BRANCH 67 74 ATOM 74 C LIG 1 -11.492 -0.867 1.951 0.00 0.00 -0.023 A ATOM 75 C LIG 1 -12.128 -1.652 2.932 0.00 0.00 +0.006 A ATOM 76 C LIG 1 -12.182 -3.044 2.825 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -11.586 -3.680 1.743 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -10.934 -2.929 0.769 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -10.875 -1.538 0.880 0.00 0.00 +0.006 A ENDBRANCH 67 74 ENDBRANCH 64 67 ENDBRANCH 59 63 BRANCH 52 81 ATOM 80 C LIG 1 -5.434 -0.798 0.168 0.00 0.00 +0.231 C ATOM 81 N LIG 1 -6.118 0.172 -0.529 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -6.539 -0.116 -1.407 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -5.103 -0.647 1.344 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -4.983 -2.020 -0.685 0.00 0.00 +0.140 C BRANCH 84 85 ATOM 85 N LIG 1 -4.243 -2.968 0.177 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 -3.873 -2.453 0.983 0.00 0.00 +0.122 HD ATOM 87 C LIG 1 -3.145 -3.604 -0.539 0.00 0.00 +0.101 C ENDBRANCH 84 85 BRANCH 84 89 ATOM 88 C LIG 1 -7.187 -3.314 -0.422 0.00 0.00 +0.006 C ATOM 89 C LIG 1 -6.152 -2.736 -1.379 0.00 0.00 +0.025 C ENDBRANCH 84 89 ENDBRANCH 80 84 ENDBRANCH 52 81 ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 ENDBRANCH 1 46 TORSDOF 23