REMARK Name = BDB044351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -0.914 0.799 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.953 -1.063 -0.989 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.437 -1.757 -0.427 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.772 -0.491 -0.580 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.181 0.327 -1.287 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.682 -0.688 -2.204 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.054 -1.435 -2.263 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.053 -2.506 -1.290 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.438 -3.290 -1.728 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.254 -0.535 -1.934 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.715 1.151 -3.024 0.00 0.00 -0.304 N ATOM 12 H LIG 1 6.814 1.738 -3.852 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.585 0.393 -3.081 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.872 0.479 -4.080 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.826 1.065 -2.081 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 7.480 1.689 -0.703 0.00 0.00 +0.240 C ATOM 17 N LIG 1 8.427 1.386 0.263 0.00 0.00 -0.254 N ATOM 18 H LIG 1 9.104 0.672 0.041 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 8.342 1.685 1.619 0.00 0.00 +0.236 C ATOM 20 O LIG 1 7.589 2.508 2.128 0.00 0.00 -0.274 OA ATOM 21 O LIG 1 6.482 2.373 -0.521 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 9.405 0.943 2.457 0.00 0.00 +0.142 C BRANCH 22 23 ATOM 23 N LIG 1 9.698 -0.381 1.871 0.00 0.00 -0.320 NA ATOM 24 H LIG 1 8.873 -0.914 1.613 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 10.480 -0.415 1.229 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 10.653 1.841 2.570 0.00 0.00 +0.063 C BRANCH 26 27 ATOM 27 C LIG 1 11.789 1.226 3.356 0.00 0.00 -0.045 A ATOM 28 C LIG 1 11.622 0.871 4.702 0.00 0.00 +0.004 A ATOM 29 C LIG 1 12.673 0.302 5.419 0.00 0.00 +0.000 A ATOM 30 C LIG 1 13.900 0.082 4.798 0.00 0.00 +0.000 A ATOM 31 C LIG 1 14.081 0.443 3.466 0.00 0.00 +0.000 A ATOM 32 C LIG 1 13.033 1.013 2.746 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 33 ATOM 33 C LIG 1 9.135 1.673 -2.660 0.00 0.00 +0.015 C ATOM 34 C LIG 1 9.612 0.851 -3.865 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 10.315 3.852 -3.320 0.00 0.00 +0.004 C ATOM 36 C LIG 1 8.989 3.171 -3.010 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 15 33 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 37 ATOM 37 C LIG 1 1.857 -0.853 -3.513 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 1.025 -2.142 -3.707 0.00 0.00 -0.015 C ATOM 39 C LIG 1 0.109 -1.958 -4.922 0.00 0.00 +0.007 C ATOM 40 C LIG 1 1.885 -3.386 -3.915 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 -1.229 -1.288 0.639 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -1.417 -2.189 0.226 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -2.247 -0.363 0.705 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -2.057 0.811 1.022 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.669 -0.923 0.428 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 N LIG 1 -4.638 0.156 0.638 0.00 0.00 -0.302 N ATOM 47 H LIG 1 -4.503 0.933 -0.007 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -5.079 0.493 1.904 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -5.036 -0.277 2.861 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -5.690 1.904 1.982 0.00 0.00 +0.162 C ATOM 51 N LIG 1 -7.086 2.191 1.603 0.00 0.00 -0.288 N ATOM 52 C LIG 1 -8.136 1.434 2.154 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -8.971 1.945 2.909 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -7.216 3.623 1.865 0.00 0.00 +0.109 C ATOM 55 C LIG 1 -6.434 3.852 3.165 0.00 0.00 +0.021 C ATOM 56 C LIG 1 -5.562 2.600 3.337 0.00 0.00 +0.033 C BRANCH 52 57 ATOM 57 C LIG 1 -8.237 -0.071 1.801 0.00 0.00 +0.165 C BRANCH 57 58 ATOM 58 N LIG 1 -9.480 -0.559 2.438 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -9.462 -0.465 3.454 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -10.741 -0.424 1.879 0.00 0.00 +0.231 C ATOM 61 O LIG 1 -10.955 -0.313 0.675 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -11.854 -0.402 2.957 0.00 0.00 +0.140 C ATOM 63 N LIG 1 -11.774 0.881 3.703 0.00 0.00 -0.306 NA ATOM 64 H LIG 1 -10.815 1.243 3.690 0.00 0.00 +0.123 HD ATOM 65 C LIG 1 -12.627 1.809 2.954 0.00 0.00 +0.081 C ATOM 66 C LIG 1 -13.825 0.959 2.578 0.00 0.00 +0.017 C ATOM 67 C LIG 1 -13.274 -0.446 2.389 0.00 0.00 +0.029 C ENDBRANCH 60 62 ENDBRANCH 57 58 BRANCH 57 68 ATOM 68 C LIG 1 -8.099 -0.345 0.298 0.00 0.00 +0.086 C BRANCH 68 69 ATOM 69 C LIG 1 -8.208 -1.796 -0.030 0.00 0.00 +0.038 A ATOM 70 N LIG 1 -9.331 -2.334 -0.604 0.00 0.00 -0.348 N ATOM 71 H LIG 1 -10.188 -1.830 -0.799 0.00 0.00 +0.166 HD ATOM 72 C LIG 1 -9.117 -3.675 -0.746 0.00 0.00 +0.196 A ATOM 73 N LIG 1 -7.934 -4.027 -0.296 0.00 0.00 -0.244 NA ATOM 74 C LIG 1 -7.368 -2.869 0.172 0.00 0.00 +0.133 A ENDBRANCH 68 69 ENDBRANCH 57 68 ENDBRANCH 52 57 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 75 ATOM 75 C LIG 1 -3.798 -1.553 -0.981 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 -4.091 -0.577 -2.101 0.00 0.00 -0.045 A ATOM 77 C LIG 1 -3.087 0.253 -2.610 0.00 0.00 +0.004 A ATOM 78 C LIG 1 -3.372 1.185 -3.610 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -4.657 1.289 -4.126 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -5.669 0.464 -3.635 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -5.387 -0.465 -2.631 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 45 75 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 82 ATOM 82 C LIG 1 0.944 -1.974 1.611 0.00 0.00 +0.086 C BRANCH 82 83 ATOM 83 C LIG 1 0.677 -3.395 1.210 0.00 0.00 +0.038 A ATOM 84 N LIG 1 0.204 -4.341 2.094 0.00 0.00 -0.348 N ATOM 85 H LIG 1 -0.008 -4.202 3.073 0.00 0.00 +0.166 HD ATOM 86 C LIG 1 0.079 -5.520 1.409 0.00 0.00 +0.196 A ATOM 87 N LIG 1 0.431 -5.388 0.152 0.00 0.00 -0.244 NA ATOM 88 C LIG 1 0.815 -4.082 0.019 0.00 0.00 +0.133 A ENDBRANCH 82 83 ENDBRANCH 1 82 TORSDOF 29