REMARK Name = BDB045895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.622 -1.008 0.056 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.454 -2.627 -1.618 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.378 -2.465 -1.238 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.377 -2.254 -0.831 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.307 -2.861 -0.860 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.328 -3.774 -2.510 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.573 -5.038 -1.669 0.00 0.00 +0.231 C ATOM 8 O LIG 1 3.447 -5.109 -0.806 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.802 -6.121 -1.980 0.00 0.00 -0.328 N ATOM 10 H LIG 1 1.908 -6.906 -1.346 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.833 -5.948 -2.234 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 3.354 -3.761 -3.660 0.00 0.00 +0.032 C BRANCH 12 13 ATOM 13 C LIG 1 3.471 -2.430 -4.420 0.00 0.00 +0.004 C BRANCH 13 14 ATOM 14 C LIG 1 4.603 -1.527 -3.907 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 5.995 -2.029 -4.301 0.00 0.00 +0.104 C BRANCH 15 17 ATOM 16 C LIG 1 7.958 -0.547 -3.975 0.00 0.00 +0.244 C ATOM 17 N LIG 1 7.020 -1.421 -3.472 0.00 0.00 -0.311 N ATOM 18 H LIG 1 7.160 -1.822 -2.553 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 7.992 -0.144 -5.128 0.00 0.00 -0.270 OA BRANCH 16 23 ATOM 20 C LIG 1 11.067 0.696 -1.264 0.00 0.00 -0.003 A ATOM 21 C LIG 1 9.753 0.510 -0.790 0.00 0.00 +0.067 A ATOM 22 C LIG 1 8.734 0.098 -1.667 0.00 0.00 +0.028 A ATOM 23 C LIG 1 9.012 -0.113 -3.020 0.00 0.00 +0.038 A ATOM 24 C LIG 1 10.306 0.100 -3.503 0.00 0.00 +0.014 A ATOM 25 C LIG 1 11.327 0.487 -2.631 0.00 0.00 +0.010 A BRANCH 20 30 ATOM 26 C LIG 1 14.301 -1.905 2.080 0.00 0.00 +0.033 A ATOM 27 C LIG 1 14.652 -0.547 2.057 0.00 0.00 +0.070 A ATOM 28 C LIG 1 13.978 0.386 1.254 0.00 0.00 +0.138 A ATOM 29 C LIG 1 12.923 0.012 0.431 0.00 0.00 +0.026 A ATOM 30 C LIG 1 12.225 1.036 -0.388 0.00 0.00 +0.004 A ATOM 31 C LIG 1 12.691 2.314 -0.320 0.00 0.00 +0.026 A ATOM 32 C LIG 1 13.844 2.645 0.524 0.00 0.00 +0.138 A ATOM 33 C LIG 1 14.366 3.880 0.552 0.00 0.00 +0.072 A ATOM 34 C LIG 1 13.799 5.000 -0.262 0.00 0.00 +0.041 A ATOM 35 N LIG 1 14.345 6.184 -0.290 0.00 0.00 -0.377 N ATOM 36 C LIG 1 13.709 7.346 -0.988 0.00 0.00 +0.142 C ATOM 37 C LIG 1 15.661 6.481 0.362 0.00 0.00 +0.142 C ATOM 38 C LIG 1 12.557 4.667 -1.032 0.00 0.00 +0.026 A ATOM 39 C LIG 1 12.063 3.421 -1.049 0.00 0.00 +0.014 A ATOM 40 C LIG 1 12.571 -1.339 0.418 0.00 0.00 +0.014 A ATOM 41 O LIG 1 14.429 1.677 1.325 0.00 0.00 -0.455 OA ATOM 42 C LIG 1 13.251 -2.271 1.222 0.00 0.00 +0.024 A BRANCH 26 44 ATOM 43 C LIG 1 15.828 -2.365 3.965 0.00 0.00 +0.129 C ATOM 44 N LIG 1 14.985 -2.838 2.866 0.00 0.00 -0.336 N ATOM 45 C LIG 1 14.415 -4.173 3.047 0.00 0.00 +0.129 C ENDBRANCH 26 44 ENDBRANCH 20 30 BRANCH 21 46 ATOM 46 C LIG 1 9.352 0.675 0.624 0.00 0.00 +0.337 C ATOM 47 O LIG 1 8.532 -0.018 1.196 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 9.915 1.738 1.219 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 9.551 1.711 2.130 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 21 46 ENDBRANCH 16 23 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 50 ATOM 50 N LIG 1 0.356 -0.484 0.579 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.105 -1.113 1.226 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.492 0.214 -0.252 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -0.167 0.523 -1.402 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 -1.828 0.715 0.355 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 N LIG 1 -2.752 0.962 -0.756 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -2.369 0.803 -1.681 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -3.783 1.865 -0.641 0.00 0.00 +0.214 C ATOM 58 O LIG 1 -4.016 2.493 0.386 0.00 0.00 -0.276 OA BRANCH 57 59 ATOM 59 C LIG 1 -4.619 2.010 -1.897 0.00 0.00 +0.097 C BRANCH 59 60 ATOM 60 C LIG 1 -6.062 1.556 -1.677 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 -6.903 2.586 -0.925 0.00 0.00 +0.104 C BRANCH 61 62 ATOM 62 N LIG 1 -8.304 2.203 -0.886 0.00 0.00 -0.315 N ATOM 63 H LIG 1 -8.888 2.476 -1.665 0.00 0.00 +0.149 HD ATOM 64 C LIG 1 -8.824 1.446 0.144 0.00 0.00 +0.220 C ATOM 65 O LIG 1 -8.102 0.991 1.029 0.00 0.00 -0.275 OA BRANCH 64 66 ATOM 66 C LIG 1 -10.347 1.137 0.069 0.00 0.00 +0.053 C ATOM 67 C LIG 1 -10.775 0.481 1.420 0.00 0.00 +0.020 C ATOM 68 C LIG 1 -12.176 0.895 1.864 0.00 0.00 +0.045 C ATOM 69 C LIG 1 -12.268 2.410 2.124 0.00 0.00 +0.174 C ATOM 70 C LIG 1 -11.394 3.208 1.140 0.00 0.00 +0.045 C ATOM 71 C LIG 1 -11.158 2.445 -0.165 0.00 0.00 +0.020 C BRANCH 66 72 ATOM 72 C LIG 1 -10.492 0.152 -1.133 0.00 0.00 +0.071 C BRANCH 72 73 ATOM 73 C LIG 1 -11.839 -0.505 -1.321 0.00 0.00 +0.044 A ATOM 74 N LIG 1 -12.785 0.205 -1.983 0.00 0.00 -0.237 NA ATOM 75 C LIG 1 -14.021 -0.324 -2.144 0.00 0.00 +0.125 A ATOM 76 C LIG 1 -14.311 -1.604 -1.690 0.00 0.00 +0.044 A ATOM 77 C LIG 1 -13.330 -2.341 -1.030 0.00 0.00 +0.005 A ATOM 78 C LIG 1 -12.075 -1.786 -0.838 0.00 0.00 +0.023 A BRANCH 75 79 ATOM 79 N LIG 1 -14.912 0.496 -2.823 0.00 0.00 -0.279 N ATOM 80 H LIG 1 -14.416 1.313 -3.161 0.00 0.00 +0.155 HD BRANCH 79 81 ATOM 81 C LIG 1 -16.256 0.618 -2.811 0.00 0.00 +0.163 A ATOM 82 S LIG 1 -17.359 -0.265 -1.811 0.00 0.00 -0.061 S ATOM 83 C LIG 1 -18.680 0.592 -2.478 0.00 0.00 +0.068 A ATOM 84 C LIG 1 -18.217 1.499 -3.397 0.00 0.00 +0.120 A ATOM 85 N LIG 1 -16.848 1.519 -3.571 0.00 0.00 -0.233 NA ENDBRANCH 79 81 ENDBRANCH 75 79 ENDBRANCH 72 73 ENDBRANCH 66 72 BRANCH 69 86 ATOM 86 O LIG 1 -13.651 2.754 1.969 0.00 0.00 -0.486 OA BRANCH 86 87 ATOM 87 C LIG 1 -14.153 3.852 2.612 0.00 0.00 +0.157 A ATOM 88 C LIG 1 -13.447 4.834 3.312 0.00 0.00 +0.183 A ATOM 89 F LIG 1 -12.109 4.777 3.426 0.00 0.00 -0.200 F ATOM 90 C LIG 1 -14.121 5.912 3.891 0.00 0.00 +0.080 A ATOM 91 CL LIG 1 -13.251 7.134 4.739 0.00 0.00 -0.080 Cl ATOM 92 C LIG 1 -15.508 6.021 3.782 0.00 0.00 +0.023 A ATOM 93 C LIG 1 -16.221 5.047 3.086 0.00 0.00 +0.005 A ATOM 94 C LIG 1 -15.545 3.973 2.503 0.00 0.00 +0.049 A ENDBRANCH 86 87 ENDBRANCH 69 86 ENDBRANCH 64 66 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 95 ATOM 95 C LIG 1 -2.456 -0.141 1.476 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C LIG 1 -2.601 -1.629 1.232 0.00 0.00 -0.045 A ATOM 97 C LIG 1 -2.193 -2.533 2.225 0.00 0.00 +0.006 A ATOM 98 C LIG 1 -2.291 -3.911 2.022 0.00 0.00 +0.031 A ATOM 99 C LIG 1 -2.801 -4.412 0.824 0.00 0.00 +0.100 A ATOM 100 C LIG 1 -3.265 -3.518 -0.143 0.00 0.00 +0.031 A ATOM 101 C LIG 1 -3.169 -2.138 0.059 0.00 0.00 +0.006 A BRANCH 99 102 ATOM 102 N LIG 1 -2.878 -5.797 0.622 0.00 0.00 -0.072 NA ATOM 103 N LIG 1 -1.952 -6.211 -0.100 0.00 0.00 -0.162 NA ATOM 104 N LIG 1 -1.112 -6.606 -0.768 0.00 0.00 +0.068 NA ENDBRANCH 99 102 ENDBRANCH 95 96 ENDBRANCH 54 95 ENDBRANCH 52 54 ENDBRANCH 1 50 BRANCH 1 105 ATOM 105 C LIG 1 2.636 -1.272 1.182 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 C LIG 1 2.150 -2.171 2.298 0.00 0.00 -0.045 A ATOM 107 C LIG 1 2.288 -3.560 2.208 0.00 0.00 +0.006 A ATOM 108 C LIG 1 1.853 -4.387 3.248 0.00 0.00 +0.031 A ATOM 109 C LIG 1 1.256 -3.843 4.392 0.00 0.00 +0.100 A ATOM 110 C LIG 1 1.130 -2.455 4.485 0.00 0.00 +0.031 A ATOM 111 C LIG 1 1.567 -1.624 3.449 0.00 0.00 +0.006 A BRANCH 109 112 ATOM 112 N LIG 1 0.843 -4.630 5.478 0.00 0.00 -0.072 NA ATOM 113 N LIG 1 0.044 -5.532 5.163 0.00 0.00 -0.162 NA ATOM 114 N LIG 1 -0.686 -6.362 4.878 0.00 0.00 +0.068 NA ENDBRANCH 109 112 ENDBRANCH 105 106 ENDBRANCH 1 105 TORSDOF 33