REMARK Name = BDB063404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.304 0.977 2.048 0.00 0.00 -0.292 N ATOM 2 C LIG 1 4.933 -0.087 1.222 0.00 0.00 +0.216 C ATOM 3 O LIG 1 5.021 -1.262 1.577 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 5.580 2.337 1.551 0.00 0.00 +0.203 C BRANCH 4 5 ATOM 5 C LIG 1 4.947 3.461 2.379 0.00 0.00 +0.230 C ATOM 6 N LIG 1 3.571 3.430 2.455 0.00 0.00 -0.313 N ATOM 7 H LIG 1 3.080 2.623 2.089 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 5.622 4.372 2.859 0.00 0.00 -0.274 OA BRANCH 6 9 ATOM 9 C LIG 1 2.810 4.490 3.094 0.00 0.00 +0.123 C BRANCH 9 10 ATOM 10 C LIG 1 2.546 5.675 2.146 0.00 0.00 +0.120 C BRANCH 10 11 ATOM 11 N LIG 1 1.667 6.670 2.770 0.00 0.00 -0.342 N ATOM 12 H LIG 1 0.822 6.244 3.175 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 1.349 7.789 1.991 0.00 0.00 +0.040 A ATOM 14 C LIG 1 0.039 8.185 1.756 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -1.228 7.569 2.159 0.00 0.00 +0.256 C ATOM 16 N LIG 1 -2.232 8.335 1.627 0.00 0.00 -0.222 N ATOM 17 C LIG 1 -1.735 9.401 0.940 0.00 0.00 +0.255 C ATOM 18 O LIG 1 -2.340 10.277 0.351 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 -1.320 6.558 2.836 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -0.281 9.301 0.998 0.00 0.00 +0.051 A ATOM 21 C LIG 1 0.682 10.100 0.418 0.00 0.00 +0.014 A ATOM 22 C LIG 1 2.012 9.742 0.637 0.00 0.00 +0.003 A ATOM 23 C LIG 1 2.337 8.604 1.411 0.00 0.00 +0.024 A BRANCH 16 24 ATOM 24 C LIG 1 -3.655 8.082 1.811 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -4.011 8.240 3.294 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -3.378 8.955 4.070 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 -5.130 7.564 3.728 0.00 0.00 -0.255 N ATOM 28 H LIG 1 -5.293 7.598 4.721 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -5.830 6.603 3.039 0.00 0.00 +0.219 C ATOM 30 O LIG 1 -6.644 5.883 3.610 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -5.570 6.514 1.558 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -4.093 6.720 1.272 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 C LIG 1 5.892 0.645 3.356 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 4.993 -0.119 4.341 0.00 0.00 +0.100 C BRANCH 34 35 ATOM 35 S LIG 1 3.372 0.697 4.564 0.00 0.00 -0.092 S BRANCH 35 36 ATOM 36 S LIG 1 2.067 -0.642 3.696 0.00 0.00 -0.092 S BRANCH 36 37 ATOM 37 C LIG 1 1.363 -1.544 5.126 0.00 0.00 +0.099 C BRANCH 37 38 ATOM 38 C LIG 1 0.718 -0.633 6.184 0.00 0.00 +0.115 C BRANCH 38 40 ATOM 39 C LIG 1 -1.512 0.038 5.321 0.00 0.00 +0.227 C ATOM 40 N LIG 1 -0.202 0.340 5.627 0.00 0.00 -0.313 N ATOM 41 H LIG 1 0.189 1.117 5.096 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.063 -1.010 5.642 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -2.234 1.165 4.567 0.00 0.00 +0.180 C BRANCH 43 47 ATOM 44 N LIG 1 -0.752 2.660 0.790 0.00 0.00 -0.326 N ATOM 45 C LIG 1 -0.262 1.366 1.304 0.00 0.00 +0.120 C ATOM 46 C LIG 1 -1.210 0.811 2.387 0.00 0.00 +0.104 C ATOM 47 N LIG 1 -1.346 1.746 3.525 0.00 0.00 -0.291 NA ATOM 48 C LIG 1 -1.911 3.009 3.003 0.00 0.00 +0.104 C ATOM 49 C LIG 1 -1.063 3.636 1.868 0.00 0.00 +0.120 C BRANCH 44 53 ATOM 50 C LIG 1 1.004 4.101 -2.744 0.00 0.00 +0.125 A ATOM 51 N LIG 1 1.587 3.066 -2.114 0.00 0.00 -0.238 NA ATOM 52 C LIG 1 0.996 2.635 -0.967 0.00 0.00 +0.136 A ATOM 53 C LIG 1 -0.124 3.195 -0.344 0.00 0.00 +0.048 A ATOM 54 C LIG 1 -0.635 4.319 -0.993 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -0.072 4.778 -2.185 0.00 0.00 +0.045 A BRANCH 50 56 ATOM 56 N LIG 1 1.508 4.472 -3.994 0.00 0.00 -0.268 N ATOM 57 H LIG 1 2.391 3.997 -4.155 0.00 0.00 +0.156 HD BRANCH 56 66 ATOM 58 C LIG 1 -2.340 3.072 -8.877 0.00 0.00 +0.085 A ATOM 59 C LIG 1 -3.077 2.909 -7.596 0.00 0.00 +0.264 A ATOM 60 O LIG 1 -4.195 2.390 -7.613 0.00 0.00 -0.267 OA ATOM 61 N LIG 1 -2.490 3.371 -6.417 0.00 0.00 -0.289 N ATOM 62 C LIG 1 -1.119 3.761 -6.398 0.00 0.00 +0.149 A ATOM 63 C LIG 1 -0.421 3.809 -7.598 0.00 0.00 +0.040 A ATOM 64 C LIG 1 0.925 4.101 -7.472 0.00 0.00 +0.126 A ATOM 65 N LIG 1 1.552 4.324 -6.302 0.00 0.00 -0.222 NA ATOM 66 C LIG 1 0.806 4.295 -5.198 0.00 0.00 +0.222 A ATOM 67 N LIG 1 -0.513 4.033 -5.223 0.00 0.00 -0.196 NA ATOM 68 C LIG 1 -1.077 3.545 -8.894 0.00 0.00 -0.023 A ATOM 69 C LIG 1 -0.289 3.817 -10.160 0.00 0.00 +0.045 C BRANCH 61 70 ATOM 70 C LIG 1 -3.321 3.257 -5.210 0.00 0.00 +0.092 C ATOM 71 C LIG 1 -4.536 4.211 -5.234 0.00 0.00 +0.025 C ATOM 72 C LIG 1 -5.043 4.298 -3.791 0.00 0.00 +0.002 C ATOM 73 C LIG 1 -4.018 3.552 -2.944 0.00 0.00 +0.002 C ATOM 74 C LIG 1 -2.770 3.533 -3.815 0.00 0.00 +0.025 C ENDBRANCH 61 70 BRANCH 58 76 ATOM 75 C LIG 1 -4.471 3.102 -10.347 0.00 0.00 +0.092 C ATOM 76 C LIG 1 -3.028 2.694 -10.159 0.00 0.00 +0.166 C ATOM 77 O LIG 1 -2.437 2.063 -11.036 0.00 0.00 -0.292 OA ENDBRANCH 58 76 ENDBRANCH 56 66 ENDBRANCH 50 56 ENDBRANCH 44 53 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 2 78 ATOM 78 C LIG 1 4.386 0.280 -0.145 0.00 0.00 +0.096 C BRANCH 78 79 ATOM 79 C LIG 1 3.874 -0.923 -0.942 0.00 0.00 +0.009 C BRANCH 79 80 ATOM 80 C LIG 1 3.307 -0.463 -2.285 0.00 0.00 +0.000 C BRANCH 80 81 ATOM 81 C LIG 1 2.969 -1.626 -3.219 0.00 0.00 +0.000 C BRANCH 81 82 ATOM 82 C LIG 1 2.268 -1.134 -4.492 0.00 0.00 +0.009 C BRANCH 82 83 ATOM 83 C LIG 1 0.757 -0.959 -4.302 0.00 0.00 +0.096 C BRANCH 83 84 ATOM 84 C LIG 1 0.017 -2.262 -4.583 0.00 0.00 +0.216 C ATOM 85 N LIG 1 -0.926 -2.705 -3.667 0.00 0.00 -0.301 N ATOM 86 C LIG 1 -1.343 -1.973 -2.477 0.00 0.00 +0.108 C ATOM 87 C LIG 1 -2.609 -2.537 -1.825 0.00 0.00 +0.027 C ATOM 88 C LIG 1 -2.603 -4.059 -1.586 0.00 0.00 +0.022 C ATOM 89 C LIG 1 -1.696 -4.777 -2.615 0.00 0.00 +0.027 C ATOM 90 C LIG 1 -1.573 -3.992 -3.911 0.00 0.00 +0.108 C ATOM 91 O LIG 1 0.252 -2.884 -5.625 0.00 0.00 -0.276 OA BRANCH 88 92 ATOM 92 C LIG 1 -2.375 -4.670 -0.194 0.00 0.00 -0.038 A ATOM 93 C LIG 1 -1.844 -4.055 0.960 0.00 0.00 -0.045 A ATOM 94 C LIG 1 -1.407 -2.624 1.065 0.00 0.00 +0.044 C ATOM 95 C LIG 1 -1.701 -4.810 2.150 0.00 0.00 +0.030 A ATOM 96 C LIG 1 -2.014 -6.170 2.222 0.00 0.00 +0.076 A ATOM 97 C LIG 1 -2.495 -6.790 1.070 0.00 0.00 +0.142 A ATOM 98 C LIG 1 -2.717 -6.047 -0.089 0.00 0.00 +0.051 A BRANCH 96 99 ATOM 99 N LIG 1 -1.753 -6.931 3.381 0.00 0.00 -0.281 N ATOM 100 H LIG 1 -2.180 -7.855 3.318 0.00 0.00 +0.155 HD BRANCH 99 101 ATOM 101 C LIG 1 -0.463 -7.158 3.883 0.00 0.00 +0.221 A ATOM 102 N LIG 1 0.502 -6.235 3.717 0.00 0.00 -0.198 NA ATOM 103 C LIG 1 1.769 -6.552 4.060 0.00 0.00 +0.147 A ATOM 104 C LIG 1 2.081 -7.764 4.654 0.00 0.00 +0.099 A ATOM 105 CL LIG 1 3.635 -8.218 5.223 0.00 0.00 -0.078 Cl ATOM 106 C LIG 1 1.014 -8.621 4.836 0.00 0.00 +0.137 A ATOM 107 N LIG 1 -0.253 -8.351 4.451 0.00 0.00 -0.221 NA BRANCH 103 108 ATOM 108 N LIG 1 2.667 -5.519 3.788 0.00 0.00 -0.297 N ATOM 109 H LIG 1 2.148 -4.761 3.364 0.00 0.00 +0.154 HD BRANCH 108 110 ATOM 110 C LIG 1 4.024 -5.554 3.440 0.00 0.00 +0.058 A ATOM 111 C LIG 1 4.592 -6.087 2.269 0.00 0.00 +0.110 A ATOM 112 C LIG 1 5.985 -5.974 2.052 0.00 0.00 +0.029 A ATOM 113 C LIG 1 6.804 -5.298 2.955 0.00 0.00 +0.002 A ATOM 114 C LIG 1 6.243 -4.715 4.080 0.00 0.00 +0.002 A ATOM 115 C LIG 1 4.869 -4.827 4.303 0.00 0.00 +0.025 A BRANCH 111 116 ATOM 116 S LIG 1 3.693 -6.987 1.011 0.00 0.00 +0.001 S ATOM 117 O LIG 1 4.690 -7.717 0.245 0.00 0.00 -0.169 OA ATOM 118 O LIG 1 2.618 -7.741 1.617 0.00 0.00 -0.169 OA BRANCH 116 119 ATOM 119 C LIG 1 3.016 -5.733 -0.095 0.00 0.00 +0.130 C ATOM 120 C LIG 1 2.646 -6.374 -1.437 0.00 0.00 +0.032 C ATOM 121 C LIG 1 1.795 -5.028 0.472 0.00 0.00 +0.032 C ENDBRANCH 116 119 ENDBRANCH 111 116 ENDBRANCH 108 110 ENDBRANCH 103 108 ENDBRANCH 99 101 ENDBRANCH 96 99 BRANCH 97 122 ATOM 122 O LIG 1 -2.711 -8.143 1.141 0.00 0.00 -0.488 OA BRANCH 122 123 ATOM 123 C LIG 1 -2.093 -8.918 0.100 0.00 0.00 +0.167 C ATOM 124 C LIG 1 -0.572 -8.743 0.065 0.00 0.00 +0.051 C ATOM 125 C LIG 1 -2.432 -10.378 0.385 0.00 0.00 +0.051 C ENDBRANCH 122 123 ENDBRANCH 97 122 ENDBRANCH 88 92 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 2 78 TORSDOF 37