REMARK Name = BDB043968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.564 -2.303 1.052 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.990 -3.222 1.044 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.394 -1.214 1.133 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.969 -0.059 1.223 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.905 -1.531 1.113 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.561 -0.330 0.592 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.107 0.560 0.787 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.544 -0.401 -0.367 0.00 0.00 +0.234 C ATOM 9 O LIG 1 5.052 -1.464 -0.722 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.918 0.949 -1.008 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 6.162 0.754 -1.750 0.00 0.00 -0.302 N ATOM 12 H LIG 1 6.211 -0.094 -2.305 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.357 1.298 -1.320 0.00 0.00 +0.234 C ATOM 14 O LIG 1 7.431 2.077 -0.374 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 8.557 0.885 -2.195 0.00 0.00 +0.165 C ATOM 16 N LIG 1 9.857 1.292 -1.673 0.00 0.00 -0.256 N ATOM 17 C LIG 1 10.472 0.738 -0.578 0.00 0.00 +0.404 C ATOM 18 O LIG 1 11.632 0.971 -0.261 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 10.563 2.156 -2.592 0.00 0.00 +0.112 C ATOM 20 C LIG 1 9.908 1.868 -3.933 0.00 0.00 +0.021 C ATOM 21 C LIG 1 8.457 1.592 -3.555 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 9.649 -0.118 0.083 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 10.213 -0.732 1.250 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 10.101 0.138 2.482 0.00 0.00 -0.010 A ATOM 25 C LIG 1 11.087 0.065 3.479 0.00 0.00 +0.007 A ATOM 26 C LIG 1 10.988 0.837 4.639 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.895 1.689 4.816 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.906 1.765 3.837 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.003 0.988 2.680 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 30 ATOM 30 C LIG 1 3.775 1.398 -1.936 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.986 2.695 -2.692 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.699 3.776 -2.151 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.847 4.965 -2.873 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.272 5.096 -4.135 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.542 4.040 -4.675 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.396 2.849 -3.958 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 37 ATOM 37 C LIG 1 3.431 -1.898 2.508 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 C LIG 1 2.864 -3.179 3.020 0.00 0.00 +0.038 A ATOM 39 N LIG 1 2.013 -3.251 4.096 0.00 0.00 -0.348 N ATOM 40 H LIG 1 1.715 -2.485 4.686 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 1.630 -4.554 4.226 0.00 0.00 +0.196 A ATOM 42 N LIG 1 2.196 -5.316 3.321 0.00 0.00 -0.244 NA ATOM 43 C LIG 1 3.002 -4.483 2.592 0.00 0.00 +0.133 A ENDBRANCH 37 38 ENDBRANCH 5 37 ENDBRANCH 3 5 BRANCH 1 44 ATOM 44 C LIG 1 -0.898 -2.220 0.946 0.00 0.00 +0.160 C BRANCH 44 45 ATOM 45 P LIG 1 -1.387 -1.171 -0.461 0.00 0.00 +0.222 P ATOM 46 O LIG 1 -0.542 -1.370 -1.685 0.00 0.00 -0.289 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.254 0.333 0.121 0.00 0.00 -0.342 OA ATOM 48 H LIG 1 -0.343 0.520 0.465 0.00 0.00 +0.218 HD ENDBRANCH 45 47 BRANCH 45 49 ATOM 49 C LIG 1 -3.147 -1.335 -0.683 0.00 0.00 +0.112 C BRANCH 49 50 ATOM 50 C LIG 1 -3.843 -0.231 -1.491 0.00 0.00 +0.087 C BRANCH 50 53 ATOM 51 N LIG 1 -5.930 -0.217 -0.243 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -5.491 0.492 0.337 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -5.341 -0.535 -1.448 0.00 0.00 +0.217 C ATOM 54 O LIG 1 -5.950 -1.096 -2.351 0.00 0.00 -0.275 OA BRANCH 51 55 ATOM 55 C LIG 1 -7.353 -0.431 -0.003 0.00 0.00 +0.162 C BRANCH 55 56 ATOM 56 C LIG 1 -7.924 0.855 0.628 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -9.293 0.950 0.611 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -9.861 0.230 0.171 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -7.205 1.717 1.135 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -10.008 2.089 1.189 0.00 0.00 +0.164 C BRANCH 60 61 ATOM 61 C LIG 1 -11.444 1.604 1.457 0.00 0.00 +0.231 C ATOM 62 O LIG 1 -11.944 0.650 0.864 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -12.169 2.304 2.376 0.00 0.00 -0.328 N ATOM 64 H LIG 1 -13.102 1.986 2.595 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 -11.791 3.085 2.900 0.00 0.00 +0.145 HD ENDBRANCH 60 61 BRANCH 60 66 ATOM 66 C LIG 1 -10.003 3.294 0.234 0.00 0.00 +0.086 C BRANCH 66 67 ATOM 67 C LIG 1 -10.509 4.544 0.870 0.00 0.00 +0.038 A ATOM 68 N LIG 1 -11.675 5.166 0.495 0.00 0.00 -0.348 N ATOM 69 H LIG 1 -12.310 4.873 -0.236 0.00 0.00 +0.166 HD ATOM 70 C LIG 1 -11.844 6.245 1.313 0.00 0.00 +0.196 A ATOM 71 N LIG 1 -10.860 6.356 2.175 0.00 0.00 -0.244 NA ATOM 72 C LIG 1 -10.007 5.325 1.887 0.00 0.00 +0.133 A ENDBRANCH 66 67 ENDBRANCH 60 66 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 73 ATOM 73 C LIG 1 -7.658 -1.685 0.855 0.00 0.00 +0.015 C ATOM 74 C LIG 1 -7.148 -2.968 0.186 0.00 0.00 +0.010 C BRANCH 73 76 ATOM 75 C LIG 1 -5.728 -1.583 2.615 0.00 0.00 +0.004 C ATOM 76 C LIG 1 -7.223 -1.604 2.337 0.00 0.00 +0.002 C ENDBRANCH 73 76 ENDBRANCH 55 73 ENDBRANCH 51 55 ENDBRANCH 50 53 BRANCH 50 77 ATOM 77 C LIG 1 -3.277 -0.033 -2.920 0.00 0.00 -0.005 C ATOM 78 C LIG 1 -3.260 -1.287 -3.795 0.00 0.00 +0.008 C ATOM 79 C LIG 1 -3.982 1.117 -3.650 0.00 0.00 +0.008 C ENDBRANCH 50 77 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 44 45 BRANCH 44 80 ATOM 80 C LIG 1 -1.532 -3.623 0.961 0.00 0.00 +0.035 C BRANCH 80 81 ATOM 81 C LIG 1 -1.395 -4.475 -0.322 0.00 0.00 -0.015 C ATOM 82 C LIG 1 -2.304 -5.707 -0.199 0.00 0.00 +0.007 C ATOM 83 C LIG 1 0.033 -4.932 -0.614 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 44 80 ENDBRANCH 1 44 TORSDOF 29